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

C24H29ClO2S — CID 11362062

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Sc2ccccc2)C1
InChIInChI=1S/C24H29ClO2S/c1-17-14-15-20(24(2,3)18-10-6-4-7-11-18)21(16-17)27-23(26)22(25)28-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20-,21-,22?/m1/s1
InChIKeyGNTQQVKAENICKQ-BRETVVRTSA-N
MW417.01 g/mol
LogP6.67
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate (PubChem CID 11362062) has the molecular formula C24H29ClO2S and a molecular weight of 417.01 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate
PubChem CID11362062
Molecular FormulaC24H29ClO2S
Molecular Weight417.01 g/mol
Exact Mass416.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Sc2ccccc2)C1
InChIInChI=1S/C24H29ClO2S/c1-17-14-15-20(24(2,3)18-10-6-4-7-11-18)21(16-17)27-23(26)22(25)28-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20-,21-,22?/m1/s1
InChIKeyGNTQQVKAENICKQ-BRETVVRTSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.01
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

(+)-8-Phenylmenthyl chloroacetate
CID 4202315
(1R,2S,5R)-(+)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
CID 11141385
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925228
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925229
[(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
CID 11758658
[4-[1-(2-Chloroacetyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 88582118
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-phenylsulfanylacetate
CID 101925227
(5-Methyl-5-phenyl-2-propan-2-ylcyclohexyl) 2-chloroacetate
CID 153698629
(5-Methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate
CID 176904323
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate
CID 10862763
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
CID 11034221
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate
CID 11101006

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate (CID 11362062) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Sc2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate?
The InChIKey is GNTQQVKAENICKQ-BRETVVRTSA-N. The full InChI is InChI=1S/C24H29ClO2S/c1-17-14-15-20(24(2,3)18-10-6-4-7-11-18)21(16-17)27-23(26)22(25)28-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/t17-,20-,21-,22?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-phenylsulfanylacetate has a molecular weight of 417.01 g/mol, XLogP of 6.67, 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-chloro-2-phenylsulfanylacetate is sourced from PubChem (CID 11362062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).