2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid

C10H11NO3S — CID 17497753

IUPAC2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid
SMILESCC(Sc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C10H11NO3S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H2,11,12)(H,13,14)
InChIKeyINPZSIQXDTVYPY-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.35
Rot. Bonds4

About 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid

2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid (PubChem CID 17497753) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid
PubChem CID17497753
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid
SMILESCC(Sc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C10H11NO3S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H2,11,12)(H,13,14)
InChIKeyINPZSIQXDTVYPY-UHFFFAOYSA-N
XLogP1.35
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid (CID 17497753) is 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid is CC(Sc1ccccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid?
The InChIKey is INPZSIQXDTVYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H2,11,12)(H,13,14).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid?
2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 17497753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).