[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate

C24H30O2S — CID 11101006

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CSc2ccccc2)C1
InChIInChI=1S/C24H30O2S/c1-18-14-15-21(24(2,3)19-10-6-4-7-11-19)22(16-18)26-23(25)17-27-20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21-,22-/m1/s1
InChIKeyMJDZGEUNFVFLLV-STZQEDGTSA-N
MW382.57 g/mol
LogP6.10
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate (PubChem CID 11101006) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate
PubChem CID11101006
Molecular FormulaC24H30O2S
Molecular Weight382.57 g/mol
Exact Mass382.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CSc2ccccc2)C1
InChIInChI=1S/C24H30O2S/c1-18-14-15-21(24(2,3)19-10-6-4-7-11-19)22(16-18)26-23(25)17-27-20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21-,22-/m1/s1
InChIKeyMJDZGEUNFVFLLV-STZQEDGTSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925437
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925438
(Phenylthio)acetic acid, 1-adamantylmethyl ester
CID 531730
(Phenylthio)acetic acid, 2-(1-adamantyl)ethyl ester
CID 531731
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055
[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10883520
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate
CID 11362062
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
Ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
(2-Phenyl-2-phenylsulfanylethyl) acetate
CID 91300122
[(1Z)-3-phenyl-1-phenylsulfanylhexa-1,5-dien-2-yl] acetate
CID 101838570

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate (CID 11101006) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CSc2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate?
The InChIKey is MJDZGEUNFVFLLV-STZQEDGTSA-N. The full InChI is InChI=1S/C24H30O2S/c1-18-14-15-21(24(2,3)19-10-6-4-7-11-19)22(16-18)26-23(25)17-27-20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate has a molecular weight of 382.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 11101006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).