2-acetamido-6-phenylsulfanylbenzoic acid

C15H13NO3S — CID 3019896

IUPAC2-acetamido-6-phenylsulfanylbenzoic acid
SMILESCC(=O)Nc1cccc(Sc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyVOKXGVHRVUGNCQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.49
Rot. Bonds4

About 2-acetamido-6-phenylsulfanylbenzoic acid

2-acetamido-6-phenylsulfanylbenzoic acid (PubChem CID 3019896) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-acetamido-6-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-acetamido-6-phenylsulfanylbenzoic acid
PubChem CID3019896
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-acetamido-6-phenylsulfanylbenzoic acid
SMILESCC(=O)Nc1cccc(Sc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyVOKXGVHRVUGNCQ-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-phenylsulfanylbenzoic acid?
The IUPAC name of 2-acetamido-6-phenylsulfanylbenzoic acid (CID 3019896) is 2-acetamido-6-phenylsulfanylbenzoic acid.
What is the SMILES notation for 2-acetamido-6-phenylsulfanylbenzoic acid?
The canonical SMILES for 2-acetamido-6-phenylsulfanylbenzoic acid is CC(=O)Nc1cccc(Sc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-acetamido-6-phenylsulfanylbenzoic acid?
The InChIKey is VOKXGVHRVUGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-6-phenylsulfanylbenzoic acid?
2-acetamido-6-phenylsulfanylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-phenylsulfanylbenzoic acid is sourced from PubChem (CID 3019896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).