4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol

C12H16O3S2 — CID 60670896

IUPAC4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1ccc(SC2CS(=O)(=O)CC2O)c(C)c1
InChIInChI=1S/C12H16O3S2/c1-8-3-4-11(9(2)5-8)16-12-7-17(14,15)6-10(12)13/h3-5,10,12-13H,6-7H2,1-2H3
InChIKeyWRKROANWPBYUJP-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.55
Rot. Bonds2

About 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol

4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 60670896) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol
PubChem CID60670896
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol
SMILESCc1ccc(SC2CS(=O)(=O)CC2O)c(C)c1
InChIInChI=1S/C12H16O3S2/c1-8-3-4-11(9(2)5-8)16-12-7-17(14,15)6-10(12)13/h3-5,10,12-13H,6-7H2,1-2H3
InChIKeyWRKROANWPBYUJP-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol (CID 60670896) is 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol is Cc1ccc(SC2CS(=O)(=O)CC2O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is WRKROANWPBYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-8-3-4-11(9(2)5-8)16-12-7-17(14,15)6-10(12)13/h3-5,10,12-13H,6-7H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol?
4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 272.39 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60670896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).