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

C10H8ClNO3S — CID 3108359

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
SMILESO=C(O)C(Cl)CSc1nc2ccccc2o1
InChIInChI=1S/C10H8ClNO3S/c11-6(9(13)14)5-16-10-12-7-3-1-2-4-8(7)15-10/h1-4,6H,5H2,(H,13,14)
InChIKeyUTWNACZGRSGSPC-UHFFFAOYSA-N
MW257.70 g/mol
LogP2.61
Rot. Bonds4

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

3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid (PubChem CID 3108359) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
PubChem CID3108359
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
SMILESO=C(O)C(Cl)CSc1nc2ccccc2o1
InChIInChI=1S/C10H8ClNO3S/c11-6(9(13)14)5-16-10-12-7-3-1-2-4-8(7)15-10/h1-4,6H,5H2,(H,13,14)
InChIKeyUTWNACZGRSGSPC-UHFFFAOYSA-N
XLogP2.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
CID 70495241
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid (CID 3108359) is 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid is O=C(O)C(Cl)CSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid?
The InChIKey is UTWNACZGRSGSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c11-6(9(13)14)5-16-10-12-7-3-1-2-4-8(7)15-10/h1-4,6H,5H2,(H,13,14).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid?
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid has a molecular weight of 257.70 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid is sourced from PubChem (CID 3108359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).