2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid

C9H7NO3S — CID 131073240

IUPAC2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccc(S)cc2o1
InChIInChI=1S/C9H7NO3S/c11-9(12)4-8-10-6-2-1-5(14)3-7(6)13-8/h1-3,14H,4H2,(H,11,12)
InChIKeyXHGALESXPVZOFH-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.74
Rot. Bonds2

About 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid

2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid (PubChem CID 131073240) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid
PubChem CID131073240
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccc(S)cc2o1
InChIInChI=1S/C9H7NO3S/c11-9(12)4-8-10-6-2-1-5(14)3-7(6)13-8/h1-3,14H,4H2,(H,11,12)
InChIKeyXHGALESXPVZOFH-UHFFFAOYSA-N
XLogP1.74
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
2-amino-1,3-benzoxazole-6-thiol
CID 130877164
3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
CID 81433022
1-(6-fluoro-1,3-benzoxazol-2-yl)butan-2-one
CID 112710878
2-[(6-fluoro-1,3-benzoxazol-2-yl)methoxy]acetic acid
CID 63675428
2-ethoxy-1,3-benzoxazole-6-thiol
CID 131090717
2-ethyl-1,3-benzoxazole-5-thiol
CID 131010364
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246

Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The IUPAC name of 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid (CID 131073240) is 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid.
What is the SMILES notation for 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The canonical SMILES for 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid is O=C(O)Cc1nc2ccc(S)cc2o1.
What is the InChIKey of 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid?
The InChIKey is XHGALESXPVZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-9(12)4-8-10-6-2-1-5(14)3-7(6)13-8/h1-3,14H,4H2,(H,11,12).
What are the key properties of 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid?
2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid is sourced from PubChem (CID 131073240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).