(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile

C11H9Cl2NS — CID 102316796

IUPAC(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
SMILESCC(C#N)(Sc1ccccc1)/C(Cl)=C\Cl
InChIInChI=1S/C11H9Cl2NS/c1-11(8-14,10(13)7-12)15-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyFMJLZQRSNMSJQQ-JXMROGBWSA-N
MW258.17 g/mol
LogP4.38
Rot. Bonds3

About (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile

(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile (PubChem CID 102316796) has the molecular formula C11H9Cl2NS and a molecular weight of 258.17 g/mol. Its IUPAC name is (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
PubChem CID102316796
Molecular FormulaC11H9Cl2NS
Molecular Weight258.17 g/mol
Exact Mass256.98
IUPAC Name(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
SMILESCC(C#N)(Sc1ccccc1)/C(Cl)=C\Cl
InChIInChI=1S/C11H9Cl2NS/c1-11(8-14,10(13)7-12)15-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKeyFMJLZQRSNMSJQQ-JXMROGBWSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-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

2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995
(E)-3,4-dichloro-2-methoxy-2-phenylbut-3-enenitrile
CID 102316795
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
2-phenylsulfanyl-2-propylpentanenitrile
CID 65142233
1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile
CID 23265905
(E)-3-phenylsulfanylbut-2-enenitrile
CID 12582531
2-methylbut-3-yn-2-ylsulfanylbenzene
CID 86002618
2-methyl-3-phenylsulfanylbut-3-en-2-ol
CID 12923800
acetonitrile;phenylsulfanylbenzene
CID 175483964

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile?
The IUPAC name of (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile (CID 102316796) is (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile.
What is the SMILES notation for (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile?
The canonical SMILES for (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile is CC(C#N)(Sc1ccccc1)/C(Cl)=C\Cl.
What is the InChIKey of (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile?
The InChIKey is FMJLZQRSNMSJQQ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H9Cl2NS/c1-11(8-14,10(13)7-12)15-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+.
What are the key properties of (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile?
(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile has a molecular weight of 258.17 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile is sourced from PubChem (CID 102316796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).