(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile

C10H8ClNO2S — CID 8828255

IUPAC(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C10H8ClNO2S/c1-15(13,14)9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+
InChIKeyCYORRGNVISVPFX-RMKNXTFCSA-N
MW241.70 g/mol
LogP2.25
Rot. Bonds2

About (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile

(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 8828255) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
PubChem CID8828255
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C10H8ClNO2S/c1-15(13,14)9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+
InChIKeyCYORRGNVISVPFX-RMKNXTFCSA-N
XLogP2.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-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

3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
CID 54000449
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
(Z)-2-(2-chlorophenyl)-1-cyano-N-(4-fluorophenyl)ethenesulfonamide
CID 68946458
(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
CID 101360500
3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
CID 2741455
(Z)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
CID 6364745
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 8828302
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile (CID 8828255) is (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is CYORRGNVISVPFX-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-15(13,14)9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 241.70 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 8828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).