3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol

C15H28OS — CID 79956343

IUPAC3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol
SMILESCCC1CCCC(C2(O)CSCCC2(C)C)C1
InChIInChI=1S/C15H28OS/c1-4-12-6-5-7-13(10-12)15(16)11-17-9-8-14(15,2)3/h12-13,16H,4-11H2,1-3H3
InChIKeyWIUQHOMLXJMDCT-UHFFFAOYSA-N
MW256.45 g/mol
LogP4.10
Rot. Bonds2

About 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol

3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol (PubChem CID 79956343) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol
PubChem CID79956343
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol
SMILESCCC1CCCC(C2(O)CSCCC2(C)C)C1
InChIInChI=1S/C15H28OS/c1-4-12-6-5-7-13(10-12)15(16)11-17-9-8-14(15,2)3/h12-13,16H,4-11H2,1-3H3
InChIKeyWIUQHOMLXJMDCT-UHFFFAOYSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol (CID 79956343) is 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol is CCC1CCCC(C2(O)CSCCC2(C)C)C1.
What is the InChIKey of 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol?
The InChIKey is WIUQHOMLXJMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c1-4-12-6-5-7-13(10-12)15(16)11-17-9-8-14(15,2)3/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol?
3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol has a molecular weight of 256.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79956343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).