[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate

C21H28F2O2S — CID 143933236

IUPAC[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
SMILESCC1CCC(CSc2ccc(OC(=O)C3CCCCC3)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O2S/c1-14-7-9-15(10-8-14)13-26-18-12-11-17(19(22)20(18)23)25-21(24)16-5-3-2-4-6-16/h11-12,14-16H,2-10,13H2,1H3
InChIKeyJZDXMRQSFMQSDH-UHFFFAOYSA-N
MW382.52 g/mol
LogP6.37
Rot. Bonds5

About [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate

[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate (PubChem CID 143933236) has the molecular formula C21H28F2O2S and a molecular weight of 382.52 g/mol. Its IUPAC name is [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
PubChem CID143933236
Molecular FormulaC21H28F2O2S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Name[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
SMILESCC1CCC(CSc2ccc(OC(=O)C3CCCCC3)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O2S/c1-14-7-9-15(10-8-14)13-26-18-12-11-17(19(22)20(18)23)25-21(24)16-5-3-2-4-6-16/h11-12,14-16H,2-10,13H2,1H3
InChIKeyJZDXMRQSFMQSDH-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate (CID 143933236) is [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate is CC1CCC(CSc2ccc(OC(=O)C3CCCCC3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate?
The InChIKey is JZDXMRQSFMQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O2S/c1-14-7-9-15(10-8-14)13-26-18-12-11-17(19(22)20(18)23)25-21(24)16-5-3-2-4-6-16/h11-12,14-16H,2-10,13H2,1H3.
What are the key properties of [2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate?
[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate has a molecular weight of 382.52 g/mol, XLogP of 6.37, 5 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-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 143933236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).