2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

C13H14FNO3S — CID 81451508

IUPAC2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCCS1
InChIInChI=1S/C13H14FNO3S/c1-13(5-2-6-19-13)12(18)15-8-3-4-10(14)9(7-8)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyUSICASQFIQCYKL-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.75
Rot. Bonds3

About 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (PubChem CID 81451508) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
PubChem CID81451508
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCCS1
InChIInChI=1S/C13H14FNO3S/c1-13(5-2-6-19-13)12(18)15-8-3-4-10(14)9(7-8)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyUSICASQFIQCYKL-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (CID 81451508) is 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCCS1.
What is the InChIKey of 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The InChIKey is USICASQFIQCYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-13(5-2-6-19-13)12(18)15-8-3-4-10(14)9(7-8)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 81451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).