phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate

C24H30O3S — CID 19993026

IUPACphenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
SMILESCCCCCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1
InChIInChI=1S/C24H30O3S/c1-2-3-7-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)24(25)27-28-23-8-5-4-6-9-23/h4-6,8-13,20,22H,2-3,7,14-18H2,1H3
InChIKeyKMABRCDFCALTKG-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.78
Rot. Bonds9

About phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate

phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate (PubChem CID 19993026) has the molecular formula C24H30O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate.

Molecular Properties

Compound Namephenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
PubChem CID19993026
Molecular FormulaC24H30O3S
Molecular Weight398.57 g/mol
Exact Mass398.19
IUPAC Namephenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
SMILESCCCCCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1
InChIInChI=1S/C24H30O3S/c1-2-3-7-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)24(25)27-28-23-8-5-4-6-9-23/h4-6,8-13,20,22H,2-3,7,14-18H2,1H3
InChIKeyKMABRCDFCALTKG-UHFFFAOYSA-N
XLogP6.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride
CID 67939432
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
CID 143430486
3-[4-(4-heptylphenyl)cyclohexyl]oxypropyl-iodosilane
CID 123815090
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate?
The IUPAC name of phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate (CID 19993026) is phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate.
What is the SMILES notation for phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate?
The canonical SMILES for phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate is CCCCCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1.
What is the InChIKey of phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate?
The InChIKey is KMABRCDFCALTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3S/c1-2-3-7-18-26-22-16-14-20(15-17-22)19-10-12-21(13-11-19)24(25)27-28-23-8-5-4-6-9-23/h4-6,8-13,20,22H,2-3,7,14-18H2,1H3.
What are the key properties of phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate?
phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate has a molecular weight of 398.57 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate is sourced from PubChem (CID 19993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).