6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one

C15H17ClO3S3 — CID 2820390

IUPAC6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=C(SCCS(=O)(=O)c2ccc(Cl)cc2)S1
InChIInChI=1S/C15H17ClO3S3/c1-15(2)10-12(17)9-14(21-15)20-7-8-22(18,19)13-5-3-11(16)4-6-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyOZTRKYXYEHTYCP-UHFFFAOYSA-N
MW376.95 g/mol
LogP4.17
Rot. Bonds5

About 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one

6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one (PubChem CID 2820390) has the molecular formula C15H17ClO3S3 and a molecular weight of 376.95 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one
PubChem CID2820390
Molecular FormulaC15H17ClO3S3
Molecular Weight376.95 g/mol
Exact Mass376.00
IUPAC Name6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=C(SCCS(=O)(=O)c2ccc(Cl)cc2)S1
InChIInChI=1S/C15H17ClO3S3/c1-15(2)10-12(17)9-14(21-15)20-7-8-22(18,19)13-5-3-11(16)4-6-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyOZTRKYXYEHTYCP-UHFFFAOYSA-N
XLogP4.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one?
The IUPAC name of 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one (CID 2820390) is 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one is CC1(C)CC(=O)C=C(SCCS(=O)(=O)c2ccc(Cl)cc2)S1.
What is the InChIKey of 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one?
The InChIKey is OZTRKYXYEHTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S3/c1-15(2)10-12(17)9-14(21-15)20-7-8-22(18,19)13-5-3-11(16)4-6-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one?
6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one has a molecular weight of 376.95 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-2,2-dimethyl-3H-thiopyran-4-one is sourced from PubChem (CID 2820390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).