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

C16H20O3S3 — CID 2820388

IUPAC2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one
SMILESCc1ccc(S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2)cc1
InChIInChI=1S/C16H20O3S3/c1-12-4-6-14(7-5-12)22(18,19)9-8-20-15-10-13(17)11-16(2,3)21-15/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJUBHGXPSTXTUDV-UHFFFAOYSA-N
MW356.53 g/mol
LogP3.83
Rot. Bonds5

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

2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one (PubChem CID 2820388) has the molecular formula C16H20O3S3 and a molecular weight of 356.53 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one
PubChem CID2820388
Molecular FormulaC16H20O3S3
Molecular Weight356.53 g/mol
Exact Mass356.06
IUPAC Name2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one
SMILESCc1ccc(S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2)cc1
InChIInChI=1S/C16H20O3S3/c1-12-4-6-14(7-5-12)22(18,19)9-8-20-15-10-13(17)11-16(2,3)21-15/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJUBHGXPSTXTUDV-UHFFFAOYSA-N
XLogP3.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one?
The IUPAC name of 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one (CID 2820388) is 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one?
The canonical SMILES for 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one is Cc1ccc(S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2)cc1.
What is the InChIKey of 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one?
The InChIKey is JUBHGXPSTXTUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S3/c1-12-4-6-14(7-5-12)22(18,19)9-8-20-15-10-13(17)11-16(2,3)21-15/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one?
2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one has a molecular weight of 356.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-(4-methylphenyl)sulfonylethylsulfanyl]-3H-thiopyran-4-one is sourced from PubChem (CID 2820388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).