3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid

C12H15FO2S2 — CID 66138274

IUPAC3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S2/c1-9(8-12(14)15)16-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeySHGMWPDXOVCSDU-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.51
Rot. Bonds7

About 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid

3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid (PubChem CID 66138274) has the molecular formula C12H15FO2S2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
PubChem CID66138274
Molecular FormulaC12H15FO2S2
Molecular Weight274.38 g/mol
Exact Mass274.05
IUPAC Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S2/c1-9(8-12(14)15)16-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeySHGMWPDXOVCSDU-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138051
2-(2-phenylsulfanylethylsulfanyl)propan-1-ol
CID 115882650
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
CID 66070133
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
CID 71110152
5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 22646099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid (CID 66138274) is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid is CC(CC(=O)O)SCCSc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid?
The InChIKey is SHGMWPDXOVCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S2/c1-9(8-12(14)15)16-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid?
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid has a molecular weight of 274.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid is sourced from PubChem (CID 66138274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).