(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile

C12H13NS — CID 168744985

IUPAC(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile
SMILESCC(C)S/C(=C\C#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8-
InChIKeyWFGMVFNIBGMEEE-WQLSENKSSA-N
MW203.31 g/mol
LogP3.69
Rot. Bonds3

About (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile

(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile (PubChem CID 168744985) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile
PubChem CID168744985
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile
SMILESCC(C)S/C(=C\C#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8-
InChIKeyWFGMVFNIBGMEEE-WQLSENKSSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
(E)-3-[(E)-2-cyano-1-phenylethenyl]tellanyl-3-phenylprop-2-enenitrile
CID 13159605
lithium [(E)-2-cyano-1-phenylethenyl]azanide
CID 101430283
(E)-3-aminosulfanyl-3-(4-methylphenyl)prop-2-enenitrile
CID 167292672
1-cyanoethyl benzenecarbodithioate
CID 59751186
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888
(2-chloro-1-phenylethenyl) thiocyanate
CID 174929709
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile
CID 141311130

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile (CID 168744985) is (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile is CC(C)S/C(=C\C#N)c1ccccc1.
What is the InChIKey of (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile?
The InChIKey is WFGMVFNIBGMEEE-WQLSENKSSA-N. The full InChI is InChI=1S/C12H13NS/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8-.
What are the key properties of (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile?
(Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-3-propan-2-ylsulfanylprop-2-enenitrile is sourced from PubChem (CID 168744985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).