(E)-2-(2-Nitroethenyl)thiophene

C₆H₅NO₂SCAS 34312-77-1155.17 g/mol

Open in Covalent MOL file

Alkene Nitro

Properties

Molecular formula: C₆H₅NO₂S
Molar mass: 155.17 g/mol
Exact mass: 155.0041 Da
logP: 2.00Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation95% of notifiers
H318 Causes serious eye damage95% of notifiers
H335 May cause respiratory irritation95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

34312-77-1

SMILES

C1=CSC(=C1)/C=C/[N+](=O)[O-]

InChIKey

UTPOWFFIBWOQRK-ONEGZZNKSA-N

InChI

InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+

Weigh it out

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

Names and synonyms

1 names

Thiophene, 2-(2-nitroethenyl)-

Work with (E)-2-(2-Nitroethenyl)thiophene

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-(2-Nitroethenyl)thiophene874-84-0Stereo not defined

Similar compounds

β-Nitrostyrene102-96-552 % similar 1,3-Dichloro-2-(2-nitroethenyl)benzene22482-43-547 % similar 1-(2-Chlorophenyl)-2-nitroethylene3156-34-146 % similar 2-(2-Nitroethenyl)furan699-18-346 % similar Thiophene-2-carboxaldehyde98-03-344 % similar 1-Methyl-2-(2-nitroethenyl)-pyrrole3156-50-144 % similar 4-Hydroxy-B-nitrostyrene3179-08-643 % similar trans-4-Methyl-beta-nitrostyrene5153-68-443 % similar

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

Same formula

4-Nitrobenzenethiol1849-36-1 2-Mercaptonicotinic acid38521-46-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook