2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid

C11H11NO3S — CID 81357823

IUPAC2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCSCCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-3-2-7(11(13)14)6-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyOCELNKVLKIVEEX-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.43
Rot. Bonds4

About 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid

2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81357823) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81357823
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCSCCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-3-2-7(11(13)14)6-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyOCELNKVLKIVEEX-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid (CID 81357823) is 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid is CSCCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is OCELNKVLKIVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-16-5-4-10-12-8-3-2-7(11(13)14)6-9(8)15-10/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid?
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81357823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).