2-Isothiocyanato-2,4,4-trimethylpentane

C₉H₁₇NSCAS 17701-76-7171.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₇NS
Molar mass: 171.30 g/mol
Exact mass: 171.1082 Da
Density: 0.91 g/mL (at 25 °C)
Boiling point: 91–97 °C (at 10 Torr)
logP: 3.30Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

17701-76-7

SMILES

CC(C)(C)CC(C)(C)N=C=S

InChIKey

KUGHMFIBHMZICO-UHFFFAOYSA-N

InChI

InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3

Weigh it out

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

Names and synonyms

4 names

Pentane, 2-isothiocyanato-2,4,4-trimethyl-
Isothiocyanic acid, 1,1,3,3-tetramethylbutyl ester
2-(Isothiocyanato)-2,4,4-trimethylpentane
NSC 65473

Work with 2-Isothiocyanato-2,4,4-trimethylpentane

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

tert-Butyl isothiocyanate590-42-144 % similar 2,2,4,4-Tetramethylpentane1070-87-736 % similar Adamantyl isothiocyanate4411-26-132 % similar

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

Same formula

1-Isothiocyanatooctane4430-45-9 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole65894-82-8 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole65894-83-9

Elsewhere

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