3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C17H21FO2S — CID 79697087

IUPAC3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(SCc2cc(F)cc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21FO2S/c1-12-3-2-4-16(7-12)21-11-14-8-13(5-6-17(19)20)9-15(18)10-14/h5-6,8-10,12,16H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyHGHWLQCIESJFFT-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.74
Rot. Bonds5

About 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 79697087) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID79697087
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(SCc2cc(F)cc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21FO2S/c1-12-3-2-4-16(7-12)21-11-14-8-13(5-6-17(19)20)9-15(18)10-14/h5-6,8-10,12,16H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyHGHWLQCIESJFFT-UHFFFAOYSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 79697087) is 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid is CC1CCCC(SCc2cc(F)cc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is HGHWLQCIESJFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c1-12-3-2-4-16(7-12)21-11-14-8-13(5-6-17(19)20)9-15(18)10-14/h5-6,8-10,12,16H,2-4,7,11H2,1H3,(H,19,20).
What are the key properties of 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79697087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).