(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C24H36O2S — CID 19993052

IUPAC(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1
InChIInChI=1S/C24H36O2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)26-22-14-16-23(27)17-15-22/h14-21,27H,2-13H2,1H3
InChIKeyJVSBQVYLENJDPV-UHFFFAOYSA-N
MW388.62 g/mol
LogP7.07
Rot. Bonds7

About (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19993052) has the molecular formula C24H36O2S and a molecular weight of 388.62 g/mol. Its IUPAC name is (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19993052
Molecular FormulaC24H36O2S
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Name(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1
InChIInChI=1S/C24H36O2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)26-22-14-16-23(27)17-15-22/h14-21,27H,2-13H2,1H3
InChIKeyJVSBQVYLENJDPV-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 19993052) is (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.
What is the InChIKey of (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is JVSBQVYLENJDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)26-22-14-16-23(27)17-15-22/h14-21,27H,2-13H2,1H3.
What are the key properties of (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 388.62 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19993052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).