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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Related Compounds

3-cyclopentyl-4,4-dimethylthian-3-ol
CID 79955805
3-[[(3-ethylcyclohexyl)amino]methyl]thiolan-3-ol
CID 111629673
3-(3-ethylcyclohexyl)-5-methylthiolan-3-ol
CID 79949699
3-amino-1-(3-ethylcyclohexyl)cyclopentan-1-ol
CID 80562979
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
[(1S,3R)-3-ethylcyclohexyl]methanol
CID 14940078
1-cyclobutyl-2,2-dimethylcyclobutan-1-ol
CID 130554912
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
(4-ethyl-1-methylpiperidin-2-yl)methanol
CID 170083810

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).