[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate

C26H38F2O2S — CID 58299365

IUPAC[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(CSc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2F)CC1
InChIInChI=1S/C26H38F2O2S/c1-3-4-5-6-19-9-11-20(12-10-19)17-31-23-16-15-22(24(27)25(23)28)30-26(29)21-13-7-18(2)8-14-21/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyUEYISTSOWTZVDA-UHFFFAOYSA-N
MW452.65 g/mol
LogP8.18
Rot. Bonds9

About [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate

[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 58299365) has the molecular formula C26H38F2O2S and a molecular weight of 452.65 g/mol. Its IUPAC name is [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID58299365
Molecular FormulaC26H38F2O2S
Molecular Weight452.65 g/mol
Exact Mass452.26
IUPAC Name[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(CSc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2F)CC1
InChIInChI=1S/C26H38F2O2S/c1-3-4-5-6-19-9-11-20(12-10-19)17-31-23-16-15-22(24(27)25(23)28)30-26(29)21-13-7-18(2)8-14-21/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyUEYISTSOWTZVDA-UHFFFAOYSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
CID 143933236
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate (CID 58299365) is [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate is CCCCCC1CCC(CSc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is UEYISTSOWTZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O2S/c1-3-4-5-6-19-9-11-20(12-10-19)17-31-23-16-15-22(24(27)25(23)28)30-26(29)21-13-7-18(2)8-14-21/h15-16,18-21H,3-14,17H2,1-2H3.
What are the key properties of [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate?
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 452.65 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58299365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).