3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid

C11H11NO3S — CID 116852886

IUPAC3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2cc(SCCC(=O)O)ccc2o1
InChIInChI=1S/C11H11NO3S/c1-7-12-9-6-8(2-3-10(9)15-7)16-5-4-11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyQHRODZHNZOAEDR-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.70
Rot. Bonds4

About 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid

3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid (PubChem CID 116852886) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
PubChem CID116852886
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2cc(SCCC(=O)O)ccc2o1
InChIInChI=1S/C11H11NO3S/c1-7-12-9-6-8(2-3-10(9)15-7)16-5-4-11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyQHRODZHNZOAEDR-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propan-1-ol
CID 116852345
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid
CID 43361826
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid (CID 116852886) is 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid is Cc1nc2cc(SCCC(=O)O)ccc2o1.
What is the InChIKey of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is QHRODZHNZOAEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7-12-9-6-8(2-3-10(9)15-7)16-5-4-11(13)14/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid?
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 237.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 116852886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).