(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile

C12H13NS — CID 13330146

IUPAC(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile
SMILESCCS/C=C(\CC#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-2-14-10-12(8-9-13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3/b12-10+
InChIKeyYHLWIUCZVHXYHE-ZRDIBKRKSA-N
MW203.31 g/mol
LogP3.69
Rot. Bonds4

About (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile

(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile (PubChem CID 13330146) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile
PubChem CID13330146
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile
SMILESCCS/C=C(\CC#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-2-14-10-12(8-9-13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3/b12-10+
InChIKeyYHLWIUCZVHXYHE-ZRDIBKRKSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Analyze (E)-4-ethylsulfanyl-3-phenylbut-3-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

[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide
CID 14174215
[(Z)-1-methylsulfanylbut-1-en-2-yl]benzene
CID 134933163
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine
CID 68581811
CID 88763605
CID 88763605
(Z)-2-phenylbut-1-en-1-amine
CID 142213019
(Z)-3-phenylpent-2-en-1-amine
CID 63968007
lithium [(E)-2-cyano-1-phenylethenyl]azanide
CID 101430283
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(Z)-2-phenylhex-2-enenitrile
CID 5463415
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile?
The IUPAC name of (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile (CID 13330146) is (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile?
The canonical SMILES for (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile is CCS/C=C(\CC#N)c1ccccc1.
What is the InChIKey of (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile?
The InChIKey is YHLWIUCZVHXYHE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-14-10-12(8-9-13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3/b12-10+.
What are the key properties of (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile?
(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile is sourced from PubChem (CID 13330146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).