2-fluoro-3-(1-methylsulfanylethyl)benzoic acid

C10H11FO2S — CID 131992348

IUPAC2-fluoro-3-(1-methylsulfanylethyl)benzoic acid
SMILESCSC(C)c1cccc(C(=O)O)c1F
InChIInChI=1S/C10H11FO2S/c1-6(14-2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyCFJHKWBVURIDDT-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.95
Rot. Bonds3

About 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid

2-fluoro-3-(1-methylsulfanylethyl)benzoic acid (PubChem CID 131992348) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-methylsulfanylethyl)benzoic acid
PubChem CID131992348
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-fluoro-3-(1-methylsulfanylethyl)benzoic acid
SMILESCSC(C)c1cccc(C(=O)O)c1F
InChIInChI=1S/C10H11FO2S/c1-6(14-2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyCFJHKWBVURIDDT-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid?
The IUPAC name of 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid (CID 131992348) is 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid is CSC(C)c1cccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid?
The InChIKey is CFJHKWBVURIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-6(14-2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid?
2-fluoro-3-(1-methylsulfanylethyl)benzoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methylsulfanylethyl)benzoic acid is sourced from PubChem (CID 131992348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).