3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol

C12H22O3S — CID 64731068

IUPAC3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol
SMILESCC1CC(C)CC(C2(O)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22O3S/c1-9-5-10(2)7-11(6-9)12(13)3-4-16(14,15)8-12/h9-11,13H,3-8H2,1-2H3
InChIKeyORJGWKUUFRDMQG-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.61
Rot. Bonds1

About 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol

3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol (PubChem CID 64731068) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol
PubChem CID64731068
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol
SMILESCC1CC(C)CC(C2(O)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22O3S/c1-9-5-10(2)7-11(6-9)12(13)3-4-16(14,15)8-12/h9-11,13H,3-8H2,1-2H3
InChIKeyORJGWKUUFRDMQG-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol (CID 64731068) is 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol is CC1CC(C)CC(C2(O)CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol?
The InChIKey is ORJGWKUUFRDMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-9-5-10(2)7-11(6-9)12(13)3-4-16(14,15)8-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol?
3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol has a molecular weight of 246.37 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 64731068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).