[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate

C14H18O2S — CID 10890339

IUPAC[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@H](Sc2ccccc2)C1
InChIInChI=1S/C14H18O2S/c1-11(15)16-12-6-5-9-14(10-12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,14+/m1/s1
InChIKeySWHIAIMBNQNAJW-OCCSQVGLSA-N
MW250.36 g/mol
LogP3.65
Rot. Bonds3

About [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate

[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate (PubChem CID 10890339) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
PubChem CID10890339
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@H](Sc2ccccc2)C1
InChIInChI=1S/C14H18O2S/c1-11(15)16-12-6-5-9-14(10-12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,14+/m1/s1
InChIKeySWHIAIMBNQNAJW-OCCSQVGLSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-phenylsulfanylcyclohexan-1-ol
CID 11117279
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 56958393
cycloheptadecyl acetate
CID 57215828
[(1R,3R)-3-tert-butylcyclohexyl] acetate
CID 22861757
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
CID 11458641
cyclohexyl (phenyldisulfanyl)formate
CID 88806895
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate?
The IUPAC name of [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate (CID 10890339) is [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate.
What is the SMILES notation for [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate?
The canonical SMILES for [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate is CC(=O)O[C@@H]1CCC[C@H](Sc2ccccc2)C1.
What is the InChIKey of [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate?
The InChIKey is SWHIAIMBNQNAJW-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(15)16-12-6-5-9-14(10-12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate?
[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate has a molecular weight of 250.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-phenylsulfanylcyclohexyl] acetate is sourced from PubChem (CID 10890339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).