3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile

C12H8ClNO2S2 — CID 2739603

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2S2/c13-10-1-3-11(4-2-10)18(15,16)8-9-5-6-17-12(9)7-14/h1-6H,8H2
InChIKeySRFCXARXGNGYMD-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.25
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile

3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile (PubChem CID 2739603) has the molecular formula C12H8ClNO2S2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile
PubChem CID2739603
Molecular FormulaC12H8ClNO2S2
Molecular Weight297.79 g/mol
Exact Mass296.97
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2S2/c13-10-1-3-11(4-2-10)18(15,16)8-9-5-6-17-12(9)7-14/h1-6H,8H2
InChIKeySRFCXARXGNGYMD-UHFFFAOYSA-N
XLogP3.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile (CID 2739603) is 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile is N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile?
The InChIKey is SRFCXARXGNGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2S2/c13-10-1-3-11(4-2-10)18(15,16)8-9-5-6-17-12(9)7-14/h1-6H,8H2.
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile?
3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 2739603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).