2-methylsulfonyl-3-phenylprop-2-enenitrile

C10H9NO2S — CID 54020495

IUPAC2-methylsulfonyl-3-phenylprop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1ccccc1
InChIInChI=1S/C10H9NO2S/c1-14(12,13)10(8-11)7-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyKYPFWHSGXVTJJG-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.60
Rot. Bonds2

About 2-methylsulfonyl-3-phenylprop-2-enenitrile

2-methylsulfonyl-3-phenylprop-2-enenitrile (PubChem CID 54020495) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-methylsulfonyl-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-methylsulfonyl-3-phenylprop-2-enenitrile
PubChem CID54020495
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-methylsulfonyl-3-phenylprop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1ccccc1
InChIInChI=1S/C10H9NO2S/c1-14(12,13)10(8-11)7-9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyKYPFWHSGXVTJJG-UHFFFAOYSA-N
XLogP1.60
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828339
(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 8828302
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577
(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
3-(2-methoxyphenyl)-2-methylsulfonylprop-2-enenitrile
CID 54000449
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
CID 119093630
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
CID 2741455
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-phenylprop-2-enenitrile?
The IUPAC name of 2-methylsulfonyl-3-phenylprop-2-enenitrile (CID 54020495) is 2-methylsulfonyl-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-methylsulfonyl-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-methylsulfonyl-3-phenylprop-2-enenitrile is CS(=O)(=O)C(C#N)=Cc1ccccc1.
What is the InChIKey of 2-methylsulfonyl-3-phenylprop-2-enenitrile?
The InChIKey is KYPFWHSGXVTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-14(12,13)10(8-11)7-9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 2-methylsulfonyl-3-phenylprop-2-enenitrile?
2-methylsulfonyl-3-phenylprop-2-enenitrile has a molecular weight of 207.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-phenylprop-2-enenitrile is sourced from PubChem (CID 54020495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).