3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile

C9H5Cl2NS — CID 139616094

IUPAC3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile
SMILESN#CC=CSc1cccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl2NS/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1-4,6H
InChIKeyNUSGIOPIJXTHMO-UHFFFAOYSA-N
MW230.12 g/mol
LogP4.12
Rot. Bonds2

About 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile

3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile (PubChem CID 139616094) has the molecular formula C9H5Cl2NS and a molecular weight of 230.12 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile
PubChem CID139616094
Molecular FormulaC9H5Cl2NS
Molecular Weight230.12 g/mol
Exact Mass228.95
IUPAC Name3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile
SMILESN#CC=CSc1cccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl2NS/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1-4,6H
InChIKeyNUSGIOPIJXTHMO-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 93296296
1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene
CID 176898076
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
CID 174388548
2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-amino-2-(2,6-dichlorophenyl)acetonitrile;hydrochloride
CID 13352447
3-(2-chloro-6-formylphenyl)prop-2-enenitrile
CID 169483362
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
CID 155653310

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile (CID 139616094) is 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile is N#CC=CSc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile?
The InChIKey is NUSGIOPIJXTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NS/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1-4,6H.
What are the key properties of 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile?
3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile has a molecular weight of 230.12 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanylprop-2-enenitrile is sourced from PubChem (CID 139616094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).