(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C23H32F2O2S — CID 58299358

IUPAC(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(SC)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H32F2O2S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)23(26)27-19-13-14-20(28-2)22(25)21(19)24/h13-18H,3-12H2,1-2H3
InChIKeyUZRUVIFFDRYPGX-UHFFFAOYSA-N
MW410.57 g/mol
LogP7.01
Rot. Bonds6

About (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 58299358) has the molecular formula C23H32F2O2S and a molecular weight of 410.57 g/mol. Its IUPAC name is (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID58299358
Molecular FormulaC23H32F2O2S
Molecular Weight410.57 g/mol
Exact Mass410.21
IUPAC Name(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(SC)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H32F2O2S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)23(26)27-19-13-14-20(28-2)22(25)21(19)24/h13-18H,3-12H2,1-2H3
InChIKeyUZRUVIFFDRYPGX-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048
[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-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 58299358) is (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(SC)c(F)c3F)CC2)CC1.
What is the InChIKey of (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is UZRUVIFFDRYPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O2S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)23(26)27-19-13-14-20(28-2)22(25)21(19)24/h13-18H,3-12H2,1-2H3.
What are the key properties of (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 410.57 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58299358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).