2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile

C15H14ClNO2S2 — CID 2819837

IUPAC2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile
SMILESCCC(C)S(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H14ClNO2S2/c1-3-10(2)21(18,19)15-13(8-17)14(9-20-15)11-4-6-12(16)7-5-11/h4-7,9-10H,3H2,1-2H3
InChIKeyZNEORAWGNSFKQW-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.51
Rot. Bonds4

About 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile

2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile (PubChem CID 2819837) has the molecular formula C15H14ClNO2S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile
PubChem CID2819837
Molecular FormulaC15H14ClNO2S2
Molecular Weight339.87 g/mol
Exact Mass339.02
IUPAC Name2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile
SMILESCCC(C)S(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H14ClNO2S2/c1-3-10(2)21(18,19)15-13(8-17)14(9-20-15)11-4-6-12(16)7-5-11/h4-7,9-10H,3H2,1-2H3
InChIKeyZNEORAWGNSFKQW-UHFFFAOYSA-N
XLogP4.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile (CID 2819837) is 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile is CCC(C)S(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile?
The InChIKey is ZNEORAWGNSFKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S2/c1-3-10(2)21(18,19)15-13(8-17)14(9-20-15)11-4-6-12(16)7-5-11/h4-7,9-10H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile?
2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile has a molecular weight of 339.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-4-(4-chlorophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 2819837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).