2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid

C15H19FO2S — CID 69114680

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CSc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C15H19FO2S/c1-10-2-3-11(14(8-10)15(17)18)9-19-13-6-4-12(16)5-7-13/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyMQAZUDFNZSWBHQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.05
Rot. Bonds4

About 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid

2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid (PubChem CID 69114680) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid
PubChem CID69114680
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CSc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C15H19FO2S/c1-10-2-3-11(14(8-10)15(17)18)9-19-13-6-4-12(16)5-7-13/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyMQAZUDFNZSWBHQ-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid (CID 69114680) is 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid is CC1CCC(CSc2ccc(F)cc2)C(C(=O)O)C1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is MQAZUDFNZSWBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-10-2-3-11(14(8-10)15(17)18)9-19-13-6-4-12(16)5-7-13/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid?
2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69114680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).