2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid

C9H7NO3S — CID 684352

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nc2ccccc2o1
InChIInChI=1S/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12)
InChIKeyMZIJIHZQKNAQBF-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.00
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid

2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid (PubChem CID 684352) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid
PubChem CID684352
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nc2ccccc2o1
InChIInChI=1S/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12)
InChIKeyMZIJIHZQKNAQBF-UHFFFAOYSA-N
XLogP2.00
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole
CID 9228
2-Methylbenzoxazole
CID 7225
2-Chlorobenzoxazole
CID 11986
2-(4-Nitro-benzylsulfanyl)-benzooxazole
CID 497456
Benzoxazole, 2-ethyl-
CID 23239
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
2-(Methylthio)benzoxazole
CID 4178773
1,3-Benzoxazole-2-carbonitrile
CID 11147793
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
CID 2819294
2-(2-Benzoxazol-2-ylthioethoxy)-1-fluorobenzene
CID 2256886
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid (CID 684352) is 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid is O=C(O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid?
The InChIKey is MZIJIHZQKNAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid?
2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 684352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).