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

C11H11NO3S — CID 2872676

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
SMILESCCC(Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-2-9(10(13)14)16-11-12-7-5-3-4-6-8(7)15-11/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyTYFJBPZESNTBKK-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.78
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid (PubChem CID 2872676) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
PubChem CID2872676
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
SMILESCCC(Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-2-9(10(13)14)16-11-12-7-5-3-4-6-8(7)15-11/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyTYFJBPZESNTBKK-UHFFFAOYSA-N
XLogP2.78
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(2E)-3-(1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 6193964
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid (CID 2872676) is 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid is CCC(Sc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid?
The InChIKey is TYFJBPZESNTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-9(10(13)14)16-11-12-7-5-3-4-6-8(7)15-11/h3-6,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid?
2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid has a molecular weight of 237.28 g/mol, XLogP of 2.78, 4 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)butanoic acid is sourced from PubChem (CID 2872676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).