Molinate

C₉H₁₇NOSCAS 2212-67-1187.30 g/mol

Open in Covalent MOL file

Sulfide

Properties

Molecular formula: C₉H₁₇NOS
Molar mass: 187.30 g/mol
Exact mass: 187.1031 Da
Density: 1.063 g/mL (at 20 °C)
Melting point: below 25 °C
Boiling point: 136.5 °C (at 10 Torr)
Flash point: 139 °C
Water solubility: 970 mg/L
logP: 2.74Crippen estimate
Polar surface area: 20.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H332 Harmful if inhaledAcute toxicity, inhalation
H351 Suspected of causing cancerCarcinogenicity
H361f *** Suspected of damaging fertilityReproductive toxicity
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

2212-67-1

SMILES

CCSC(=O)N1CCCCCC1

InChIKey

DEDOPGXGGQYYMW-UHFFFAOYSA-N

InChI

InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

15 names · show all

S-Ethyl hexahydroazepine-1-carbothioate
Ordram
1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester
R 4572
S-Ethyl hexahydro-1H-azepine-1-carbothioate
Ethyl 1-hexamethyleneiminecarbothiolate
Hydram
Stauffer R 4572
Yalan
Jalan
S-Ethyl N,N-hexamethylenethiocarbamate
Yulan
Felan
SC 9908
(Azepan-1-yl)(ethylsulfanyl)methanone

Work with Molinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

S-Ethyl dipropylthiocarbamate759-94-470 % similar Butylate2008-41-555 % similar S-Propyl-N-butyl-N-ethylthiocarbamate1114-71-247 % similar S-Ethyl thioacetate625-60-543 % similar 1-Acetylpiperidine618-42-841 % similar N-Octylpyrrolidone2687-94-738 % similar N-Dodecyl-2-pyrrolidone2687-96-938 % similar Laurocapram59227-89-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook