6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile

C16H11NO2S3 — CID 18461562

IUPAC6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(Sc3ccccc3)c(C#N)sc2c1
InChIInChI=1S/C16H11NO2S3/c1-22(18,19)12-7-8-13-14(9-12)21-15(10-17)16(13)20-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyKKKGRPDBLKVRLI-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.33
Rot. Bonds3

About 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile

6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 18461562) has the molecular formula C16H11NO2S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID18461562
Molecular FormulaC16H11NO2S3
Molecular Weight345.47 g/mol
Exact Mass345.00
IUPAC Name6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(Sc3ccccc3)c(C#N)sc2c1
InChIInChI=1S/C16H11NO2S3/c1-22(18,19)12-7-8-13-14(9-12)21-15(10-17)16(13)20-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyKKKGRPDBLKVRLI-UHFFFAOYSA-N
XLogP4.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile (CID 18461562) is 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile is CS(=O)(=O)c1ccc2c(Sc3ccccc3)c(C#N)sc2c1.
What is the InChIKey of 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is KKKGRPDBLKVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S3/c1-22(18,19)12-7-8-13-14(9-12)21-15(10-17)16(13)20-11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile?
6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile has a molecular weight of 345.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 18461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).