(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol

C14H20O2S — CID 164781534

IUPAC(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
SMILESCO[C@]1(C)CC[C@H](Sc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H20O2S/c1-14(16-2)9-8-12(10-13(14)15)17-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyCYQIHRSGADSKDK-BFHYXJOUSA-N
MW252.38 g/mol
LogP3.10
Rot. Bonds3

About (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol

(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol (PubChem CID 164781534) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
PubChem CID164781534
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
SMILESCO[C@]1(C)CC[C@H](Sc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H20O2S/c1-14(16-2)9-8-12(10-13(14)15)17-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyCYQIHRSGADSKDK-BFHYXJOUSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-phenylsulfanylcyclohexan-1-ol
CID 11117279
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
CID 10890339
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
cis-(1R,2R)-3,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 11218600
3-phenylsulfanylcyclobutan-1-amine
CID 117033262
[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
CID 134454735
(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10022317
(1R,2S,5S,6S,7S)-7-chloro-2-methyl-2-phenylmethoxy-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10362085
(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
(6R,8R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 101098846
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654085

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol?
The IUPAC name of (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol (CID 164781534) is (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol is CO[C@]1(C)CC[C@H](Sc2ccccc2)C[C@H]1O.
What is the InChIKey of (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol?
The InChIKey is CYQIHRSGADSKDK-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(16-2)9-8-12(10-13(14)15)17-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol?
(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol has a molecular weight of 252.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol is sourced from PubChem (CID 164781534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).