[(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

C24H32O2S — CID 10883520

IUPAC[(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
SMILESCc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@H]2S[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C24H32O2S/c1-15-5-9-18(10-6-15)24(3,4)20-12-7-16(2)13-21(20)26-23(25)22-17-8-11-19(14-17)27-22/h5-6,8-11,16-17,19-22H,7,12-14H2,1-4H3/t16-,17-,19+,20-,21-,22+/m1/s1
InChIKeyVLVJVWXREBNLMQ-FNADFNBSSA-N
MW384.59 g/mol
LogP5.68
Rot. Bonds4

About [(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

[(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 (PubChem CID 10883520) has the molecular formula C24H32O2S and a molecular weight of 384.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10883520
Molecular FormulaC24H32O2S
Molecular Weight384.59 g/mol
Exact Mass384.21
IUPAC Name[(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
SMILESCc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@H]2S[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C24H32O2S/c1-15-5-9-18(10-6-15)24(3,4)20-12-7-16(2)13-21(20)26-23(25)22-17-8-11-19(14-17)27-22/h5-6,8-11,16-17,19-22H,7,12-14H2,1-4H3/t16-,17-,19+,20-,21-,22+/m1/s1
InChIKeyVLVJVWXREBNLMQ-FNADFNBSSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44385825
(Z)-7-[3-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44386253
(Z)-7-[3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44386325
[(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
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate
CID 6552774
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(1R)-2-methylidenecyclopentyl]acetate
CID 10926305
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(1S)-2-methylidenecyclopentyl]acetate
CID 10970285
ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122708
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
4,4'-Bis(4-ethoxycarbonyl-4-isopentyl-5-oxo-tetrahydrofuran-2-ylmethylsulfanylmethyl)bi-phenyl
CID 129755428
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2OC(=O)[C@H]2S[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of [(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?
The InChIKey is VLVJVWXREBNLMQ-FNADFNBSSA-N. The full InChI is InChI=1S/C24H32O2S/c1-15-5-9-18(10-6-15)24(3,4)20-12-7-16(2)13-21(20)26-23(25)22-17-8-11-19(14-17)27-22/h5-6,8-11,16-17,19-22H,7,12-14H2,1-4H3/t16-,17-,19+,20-,21-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.59 g/mol, XLogP of 5.68, 4 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-(4-methylphenyl)propan-2-yl]cyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 10883520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).