[(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

C23H29FO2S — CID 134925438

IUPAC[(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)[C@@H]2S[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C23H29FO2S/c1-14-4-11-19(23(2,3)16-6-8-17(24)9-7-16)20(12-14)26-22(25)21-15-5-10-18(13-15)27-21/h5-10,14-15,18-21H,4,11-13H2,1-3H3/t14-,15-,18+,19-,20-,21-/m1/s1
InChIKeyOIVWTULBCUJZMN-YKAMNDFBSA-N
MW388.55 g/mol
LogP5.51
Rot. Bonds4

About [(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

[(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 (PubChem CID 134925438) has the molecular formula C23H29FO2S and a molecular weight of 388.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134925438
Molecular FormulaC23H29FO2S
Molecular Weight388.55 g/mol
Exact Mass388.19
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)[C@@H]2S[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C23H29FO2S/c1-14-4-11-19(23(2,3)16-6-8-17(24)9-7-16)20(12-14)26-22(25)21-15-5-10-18(13-15)27-21/h5-10,14-15,18-21H,4,11-13H2,1-3H3/t14-,15-,18+,19-,20-,21-/m1/s1
InChIKeyOIVWTULBCUJZMN-YKAMNDFBSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 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
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980529
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate
CID 140994257
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] butanoate
CID 140994260
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate
CID 140994262
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate
CID 141055043
[(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-(4-methylphenyl)propan-2-yl]cyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10883520

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H](C(C)(C)c2ccc(F)cc2)[C@H](OC(=O)[C@@H]2S[C@H]3C=C[C@@H]2C3)C1.
What is the InChIKey of [(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?
The InChIKey is OIVWTULBCUJZMN-YKAMNDFBSA-N. The full InChI is InChI=1S/C23H29FO2S/c1-14-4-11-19(23(2,3)16-6-8-17(24)9-7-16)20(12-14)26-22(25)21-15-5-10-18(13-15)27-21/h5-10,14-15,18-21H,4,11-13H2,1-3H3/t14-,15-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134925438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).