3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid

C16H19FO2S — CID 76996103

IUPAC3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSC2CCCCC2)c(F)c1
InChIInChI=1S/C16H19FO2S/c17-15-10-12(7-9-16(18)19)6-8-13(15)11-20-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,18,19)
InChIKeySMIRRYMRIGMGAE-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.49
Rot. Bonds5

About 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid

3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76996103) has the molecular formula C16H19FO2S and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID76996103
Molecular FormulaC16H19FO2S
Molecular Weight294.39 g/mol
Exact Mass294.11
IUPAC Name3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSC2CCCCC2)c(F)c1
InChIInChI=1S/C16H19FO2S/c17-15-10-12(7-9-16(18)19)6-8-13(15)11-20-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,18,19)
InChIKeySMIRRYMRIGMGAE-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.49
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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Related Compounds

4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
CID 76996258
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid (CID 76996103) is 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSC2CCCCC2)c(F)c1.
What is the InChIKey of 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is SMIRRYMRIGMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2S/c17-15-10-12(7-9-16(18)19)6-8-13(15)11-20-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,18,19).
What are the key properties of 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76996103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).