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

C12H16O3S — CID 63163023

IUPAC3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(C2(O)CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H16O3S/c1-9-3-4-11(7-10(9)2)12(13)5-6-16(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHTEWYEKDSCQUSB-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.31
Rot. Bonds1

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

3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol (PubChem CID 63163023) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
PubChem CID63163023
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(C2(O)CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H16O3S/c1-9-3-4-11(7-10(9)2)12(13)5-6-16(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHTEWYEKDSCQUSB-UHFFFAOYSA-N
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol (CID 63163023) is 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol is Cc1ccc(C2(O)CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol?
The InChIKey is HTEWYEKDSCQUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-3-4-11(7-10(9)2)12(13)5-6-16(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol?
3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol has a molecular weight of 240.32 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63163023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).