2-fluoro-6-propylsulfanylbenzoic acid

C10H11FO2S — CID 79511243

IUPAC2-fluoro-6-propylsulfanylbenzoic acid
SMILESCCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-6-14-8-5-3-4-7(11)9(8)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyXBAUOVMREVFVIJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.03
Rot. Bonds4

About 2-fluoro-6-propylsulfanylbenzoic acid

2-fluoro-6-propylsulfanylbenzoic acid (PubChem CID 79511243) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-fluoro-6-propylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-propylsulfanylbenzoic acid
PubChem CID79511243
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-fluoro-6-propylsulfanylbenzoic acid
SMILESCCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-6-14-8-5-3-4-7(11)9(8)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyXBAUOVMREVFVIJ-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-propylsulfanylbenzoic acid?
The IUPAC name of 2-fluoro-6-propylsulfanylbenzoic acid (CID 79511243) is 2-fluoro-6-propylsulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-6-propylsulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-6-propylsulfanylbenzoic acid is CCCSc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-propylsulfanylbenzoic acid?
The InChIKey is XBAUOVMREVFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-6-14-8-5-3-4-7(11)9(8)10(12)13/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-fluoro-6-propylsulfanylbenzoic acid?
2-fluoro-6-propylsulfanylbenzoic acid has a molecular weight of 214.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-propylsulfanylbenzoic acid is sourced from PubChem (CID 79511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).