2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid

C7H10F2O2S — CID 146493353

IUPAC2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(F)C(S)CC1F
InChIInChI=1S/C7H10F2O2S/c8-4-2-6(12)5(9)1-3(4)7(10)11/h3-6,12H,1-2H2,(H,10,11)
InChIKeyCRKNCUDSJSCWLX-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.46
Rot. Bonds1

About 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid

2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid (PubChem CID 146493353) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid
PubChem CID146493353
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(F)C(S)CC1F
InChIInChI=1S/C7H10F2O2S/c8-4-2-6(12)5(9)1-3(4)7(10)11/h3-6,12H,1-2H2,(H,10,11)
InChIKeyCRKNCUDSJSCWLX-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid (CID 146493353) is 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid is O=C(O)C1CC(F)C(S)CC1F.
What is the InChIKey of 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is CRKNCUDSJSCWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-4-2-6(12)5(9)1-3(4)7(10)11/h3-6,12H,1-2H2,(H,10,11).
What are the key properties of 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid?
2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146493353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).