3-cyclohexyl-5,5-dimethylthian-3-ol

C13H24OS — CID 79946539

IUPAC3-cyclohexyl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2CCCCC2)C1
InChIInChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3
InChIKeyPWYBGGIZYFRBGK-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.46
Rot. Bonds1

About 3-cyclohexyl-5,5-dimethylthian-3-ol

3-cyclohexyl-5,5-dimethylthian-3-ol (PubChem CID 79946539) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-cyclohexyl-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-cyclohexyl-5,5-dimethylthian-3-ol
PubChem CID79946539
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-cyclohexyl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2CCCCC2)C1
InChIInChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3
InChIKeyPWYBGGIZYFRBGK-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5,5-dimethylthian-3-ol?
The IUPAC name of 3-cyclohexyl-5,5-dimethylthian-3-ol (CID 79946539) is 3-cyclohexyl-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-cyclohexyl-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-cyclohexyl-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-5,5-dimethylthian-3-ol?
The InChIKey is PWYBGGIZYFRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)11-6-4-3-5-7-11/h11,14H,3-10H2,1-2H3.
What are the key properties of 3-cyclohexyl-5,5-dimethylthian-3-ol?
3-cyclohexyl-5,5-dimethylthian-3-ol has a molecular weight of 228.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).