1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one

C18H17ClO4S3 — CID 2821017

IUPAC1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C18H17ClO4S3/c1-11(20)17-14-3-2-4-15(21)16(14)18(25-17)24-9-10-26(22,23)13-7-5-12(19)6-8-13/h5-8H,2-4,9-10H2,1H3
InChIKeyAPHHNNHRTAQQPG-UHFFFAOYSA-N
MW428.98 g/mol
LogP4.69
Rot. Bonds6

About 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one

1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 2821017) has the molecular formula C18H17ClO4S3 and a molecular weight of 428.98 g/mol. Its IUPAC name is 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID2821017
Molecular FormulaC18H17ClO4S3
Molecular Weight428.98 g/mol
Exact Mass428.00
IUPAC Name1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c2c1CCCC2=O
InChIInChI=1S/C18H17ClO4S3/c1-11(20)17-14-3-2-4-15(21)16(14)18(25-17)24-9-10-26(22,23)13-7-5-12(19)6-8-13/h5-8H,2-4,9-10H2,1H3
InChIKeyAPHHNNHRTAQQPG-UHFFFAOYSA-N
XLogP4.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one (CID 2821017) is 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one is CC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c2c1CCCC2=O.
What is the InChIKey of 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is APHHNNHRTAQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4S3/c1-11(20)17-14-3-2-4-15(21)16(14)18(25-17)24-9-10-26(22,23)13-7-5-12(19)6-8-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one?
1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 428.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 2821017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).