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

C27H34O3S2 — CID 15907654

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate
SMILESCSC(=S)O[C@@](C)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3S2/c1-19-16-17-22(26(2,3)20-12-8-6-9-13-20)23(18-19)29-24(28)27(4,30-25(31)32-5)21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3/t19-,22-,23-,27-/m1/s1
InChIKeyNICNCOHCEIIDKT-CPLTYXLBSA-N
MW470.70 g/mol
LogP6.89
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate (PubChem CID 15907654) has the molecular formula C27H34O3S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate
PubChem CID15907654
Molecular FormulaC27H34O3S2
Molecular Weight470.70 g/mol
Exact Mass470.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate
SMILESCSC(=S)O[C@@](C)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O3S2/c1-19-16-17-22(26(2,3)20-12-8-6-9-13-20)23(18-19)29-24(28)27(4,30-25(31)32-5)21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3/t19-,22-,23-,27-/m1/s1
InChIKeyNICNCOHCEIIDKT-CPLTYXLBSA-N
XLogP6.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
CID 11014972
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate (CID 15907654) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate is CSC(=S)O[C@@](C)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate?
The InChIKey is NICNCOHCEIIDKT-CPLTYXLBSA-N. The full InChI is InChI=1S/C27H34O3S2/c1-19-16-17-22(26(2,3)20-12-8-6-9-13-20)23(18-19)29-24(28)27(4,30-25(31)32-5)21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3/t19-,22-,23-,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate has a molecular weight of 470.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate is sourced from PubChem (CID 15907654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).