2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid

C12H15FO3S — CID 68850545

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
SMILESCCC(O)C(SCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-10(14)11(12(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10-11,14H,2,7H2,1H3,(H,15,16)
InChIKeyODVGWWUCPWPPML-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.28
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid

2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid (PubChem CID 68850545) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
PubChem CID68850545
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
SMILESCCC(O)C(SCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-10(14)11(12(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10-11,14H,2,7H2,1H3,(H,15,16)
InChIKeyODVGWWUCPWPPML-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-Fluorophenyl)methylthio]propanoic acid
CID 3239663
Ethyl 2-benzylthiomethyl-4,4,4-trifluoro-3-hydroxy-3-trifluoromethylbutyrate
CID 15312121
(3R)-3-benzylthio-4-hydroxybutyric acid methyl ester
CID 15870214
(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid
CID 11033717
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 102533423
3-[(4-Fluorobenzyl)thio]propanoic acid
CID 3613343
2-[(4-Fluorophenyl)methylsulfanyl]pentanoic acid
CID 17843649
5-[(4-Fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
CID 20806777
6-[(4-Fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
CID 20806778
5-(4-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22062675
4-(4-Fluorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 22141964
5-[(4-Fluorophenyl)methylsulfanyl]pentanoic acid
CID 22388906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid (CID 68850545) is 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid is CCC(O)C(SCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid?
The InChIKey is ODVGWWUCPWPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-10(14)11(12(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10-11,14H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid?
2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 68850545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).