[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate

C24H30O3S — CID 134959962

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc([S@](=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H30O3S/c1-17(2)22-14-9-18(3)15-23(22)27-24(25)20-10-12-21(13-11-20)28(26)16-19-7-5-4-6-8-19/h4-8,10-13,17-18,22-23H,9,14-16H2,1-3H3/t18-,22+,23?,28-/m1/s1
InChIKeyREBIASXFZPGBHE-GDVGIVFGSA-N
MW398.57 g/mol
LogP5.61
Rot. Bonds6

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate (PubChem CID 134959962) has the molecular formula C24H30O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate
PubChem CID134959962
Molecular FormulaC24H30O3S
Molecular Weight398.57 g/mol
Exact Mass398.19
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc([S@](=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H30O3S/c1-17(2)22-14-9-18(3)15-23(22)27-24(25)20-10-12-21(13-11-20)28(26)16-19-7-5-4-6-8-19/h4-8,10-13,17-18,22-23H,9,14-16H2,1-3H3/t18-,22+,23?,28-/m1/s1
InChIKeyREBIASXFZPGBHE-GDVGIVFGSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate (CID 134959962) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc([S@](=O)Cc2ccccc2)cc1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate?
The InChIKey is REBIASXFZPGBHE-GDVGIVFGSA-N. The full InChI is InChI=1S/C24H30O3S/c1-17(2)22-14-9-18(3)15-23(22)27-24(25)20-10-12-21(13-11-20)28(26)16-19-7-5-4-6-8-19/h4-8,10-13,17-18,22-23H,9,14-16H2,1-3H3/t18-,22+,23?,28-/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate has a molecular weight of 398.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(R)-benzylsulfinyl]benzoate is sourced from PubChem (CID 134959962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).