5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid

C12H15FO2S — CID 117097942

IUPAC5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCc1cccc(F)c1
InChIInChI=1S/C12H15FO2S/c13-11-5-3-4-10(8-11)9-16-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7,9H2,(H,14,15)
InChIKeyJFBWAFQQYDHLDG-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.31
Rot. Bonds7

About 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid

5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid (PubChem CID 117097942) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
PubChem CID117097942
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCc1cccc(F)c1
InChIInChI=1S/C12H15FO2S/c13-11-5-3-4-10(8-11)9-16-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7,9H2,(H,14,15)
InChIKeyJFBWAFQQYDHLDG-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
4-benzylsulfanylbutanoic acid
CID 22388924
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
2-[(3-fluorophenyl)methylsulfanyl]ethanol
CID 12779321
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
8-[(3-fluorophenyl)methoxy]octanoic acid
CID 66874952
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate
CID 163269946
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid (CID 117097942) is 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid is O=C(O)CCCCSCc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid?
The InChIKey is JFBWAFQQYDHLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c13-11-5-3-4-10(8-11)9-16-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7,9H2,(H,14,15).
What are the key properties of 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid?
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid is sourced from PubChem (CID 117097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).