3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C19H19NO3S3 — CID 2821013

IUPAC3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCCS(=O)(=O)c3ccccc3)sc(C#N)c2C1
InChIInChI=1S/C19H19NO3S3/c1-19(2)10-14-16(12-20)25-18(17(14)15(21)11-19)24-8-9-26(22,23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyDRUDCWCVAADHBF-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.34
Rot. Bonds5

About 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2821013) has the molecular formula C19H19NO3S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2821013
Molecular FormulaC19H19NO3S3
Molecular Weight405.57 g/mol
Exact Mass405.05
IUPAC Name3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCCS(=O)(=O)c3ccccc3)sc(C#N)c2C1
InChIInChI=1S/C19H19NO3S3/c1-19(2)10-14-16(12-20)25-18(17(14)15(21)11-19)24-8-9-26(22,23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyDRUDCWCVAADHBF-UHFFFAOYSA-N
XLogP4.34
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2821013) is 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC1(C)CC(=O)c2c(SCCS(=O)(=O)c3ccccc3)sc(C#N)c2C1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is DRUDCWCVAADHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S3/c1-19(2)10-14-16(12-20)25-18(17(14)15(21)11-19)24-8-9-26(22,23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 405.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2821013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).