phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate

C25H32O2S — CID 19993171

IUPACphenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32O2S/c1-2-3-4-6-9-20-12-14-21(15-13-20)22-16-18-23(19-17-22)25(26)27-28-24-10-7-5-8-11-24/h5,7-8,10-15,22-23H,2-4,6,9,16-19H2,1H3
InChIKeyDBEOQFQBIFEKGO-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.33
Rot. Bonds9

About phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate

phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate (PubChem CID 19993171) has the molecular formula C25H32O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namephenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
PubChem CID19993171
Molecular FormulaC25H32O2S
Molecular Weight396.60 g/mol
Exact Mass396.21
IUPAC Namephenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32O2S/c1-2-3-4-6-9-20-12-14-21(15-13-20)22-16-18-23(19-17-22)25(26)27-28-24-10-7-5-8-11-24/h5,7-8,10-15,22-23H,2-4,6,9,16-19H2,1H3
InChIKeyDBEOQFQBIFEKGO-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
CID 19993026
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride
CID 67939353
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate (CID 19993171) is phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate is CCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1.
What is the InChIKey of phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
The InChIKey is DBEOQFQBIFEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2S/c1-2-3-4-6-9-20-12-14-21(15-13-20)22-16-18-23(19-17-22)25(26)27-28-24-10-7-5-8-11-24/h5,7-8,10-15,22-23H,2-4,6,9,16-19H2,1H3.
What are the key properties of phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate?
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19993171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).