2-(3-fluorophenyl)sulfanylacetic acid

C8H7FO2S — CID 23423127

IUPAC2-(3-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc(F)c1
InChIInChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyJDPSVGKEJKYOAZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.00
Rot. Bonds3

About 2-(3-fluorophenyl)sulfanylacetic acid

2-(3-fluorophenyl)sulfanylacetic acid (PubChem CID 23423127) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanylacetic acid
PubChem CID23423127
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name2-(3-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1cccc(F)c1
InChIInChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyJDPSVGKEJKYOAZ-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfanylacetic acid (CID 23423127) is 2-(3-fluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfanylacetic acid is O=C(O)CSc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanylacetic acid?
The InChIKey is JDPSVGKEJKYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-fluorophenyl)sulfanylacetic acid?
2-(3-fluorophenyl)sulfanylacetic acid has a molecular weight of 186.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 23423127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).