2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid

C10H9NO3S — CID 81358364

IUPAC2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCSCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C10H9NO3S/c1-15-5-9-11-7-4-6(10(12)13)2-3-8(7)14-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyQZXXEWCQHXKJBR-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.39
Rot. Bonds3

About 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid

2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81358364) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81358364
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCSCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C10H9NO3S/c1-15-5-9-11-7-4-6(10(12)13)2-3-8(7)14-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyQZXXEWCQHXKJBR-UHFFFAOYSA-N
XLogP2.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 81340602
2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid (CID 81358364) is 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid is CSCc1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is QZXXEWCQHXKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-15-5-9-11-7-4-6(10(12)13)2-3-8(7)14-9/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid?
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81358364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).