[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate

C26H26O2S — CID 102062862

IUPAC[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)O[C@@H]1CCCC[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26O2S/c27-26(19-29-23-11-5-2-6-12-23)28-25-14-8-7-13-24(25)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1-6,9-12,15-18,24-25H,7-8,13-14,19H2/t24-,25+/m0/s1
InChIKeyIDJCSNFQQSTCPJ-LOSJGSFVSA-N
MW402.56 g/mol
LogP6.72
Rot. Bonds6

About [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate

[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate (PubChem CID 102062862) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
PubChem CID102062862
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)O[C@@H]1CCCC[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26O2S/c27-26(19-29-23-11-5-2-6-12-23)28-25-14-8-7-13-24(25)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1-6,9-12,15-18,24-25H,7-8,13-14,19H2/t24-,25+/m0/s1
InChIKeyIDJCSNFQQSTCPJ-LOSJGSFVSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
CID 102426504

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate?
The IUPAC name of [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate (CID 102062862) is [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate?
The canonical SMILES for [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate is O=C(CSc1ccccc1)O[C@@H]1CCCC[C@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate?
The InChIKey is IDJCSNFQQSTCPJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H26O2S/c27-26(19-29-23-11-5-2-6-12-23)28-25-14-8-7-13-24(25)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1-6,9-12,15-18,24-25H,7-8,13-14,19H2/t24-,25+/m0/s1.
What are the key properties of [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate?
[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate has a molecular weight of 402.56 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 102062862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).