2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid

C8H7NO3S — CID 163469810

IUPAC2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(S)N2
InChIInChI=1S/C8H7NO3S/c10-7(11)4-1-2-5-6(3-4)12-8(13)9-5/h1-3,8-9,13H,(H,10,11)
InChIKeyBVQBIUGYPPGFEF-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.40
Rot. Bonds1

About 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid

2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid (PubChem CID 163469810) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
PubChem CID163469810
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(S)N2
InChIInChI=1S/C8H7NO3S/c10-7(11)4-1-2-5-6(3-4)12-8(13)9-5/h1-3,8-9,13H,(H,10,11)
InChIKeyBVQBIUGYPPGFEF-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 115096140
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033
2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
CID 141227193
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
CID 142671786
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
(2S,3S)-2,3-diphenyl-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 99987374
2-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 69302175

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid (CID 163469810) is 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)OC(S)N2.
What is the InChIKey of 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is BVQBIUGYPPGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-7(11)4-1-2-5-6(3-4)12-8(13)9-5/h1-3,8-9,13H,(H,10,11).
What are the key properties of 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid?
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 197.22 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 163469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).