2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid

C16H15FO2S — CID 79435489

IUPAC2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
SMILESO=C(O)C(CCSc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FO2S/c17-13-8-6-12(7-9-13)15(16(18)19)10-11-20-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRCBBTVGMFXSBJH-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.18
Rot. Bonds6

About 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid

2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid (PubChem CID 79435489) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
PubChem CID79435489
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Name2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
SMILESO=C(O)C(CCSc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FO2S/c17-13-8-6-12(7-9-13)15(16(18)19)10-11-20-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRCBBTVGMFXSBJH-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
CID 79434382
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]phenol
CID 62000695
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid (CID 79435489) is 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid is O=C(O)C(CCSc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid?
The InChIKey is RCBBTVGMFXSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c17-13-8-6-12(7-9-13)15(16(18)19)10-11-20-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid?
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 79435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).