3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid

C11H12N2O2S — CID 116852883

IUPAC3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2ccc(SCCC(=O)O)cc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7-12-9-3-2-8(6-10(9)13-7)16-5-4-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNUGIDGOXCKWWNT-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.44
Rot. Bonds4

About 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid

3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid (PubChem CID 116852883) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
PubChem CID116852883
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2ccc(SCCC(=O)O)cc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7-12-9-3-2-8(6-10(9)13-7)16-5-4-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNUGIDGOXCKWWNT-UHFFFAOYSA-N
XLogP2.44
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116853054
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240
ethane;S-(2-methyl-3H-benzimidazol-5-yl)thiohydroxylamine
CID 156727544
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318020
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
CID 116852886
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871956
2-methyl-6-(4-methylphenyl)sulfanyl-1H-benzimidazole
CID 170127062
N-(6-propylsulfanyl-1H-benzimidazol-2-yl)acetamide
CID 2729289
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid (CID 116852883) is 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid is Cc1nc2ccc(SCCC(=O)O)cc2[nH]1.
What is the InChIKey of 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is NUGIDGOXCKWWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-12-9-3-2-8(6-10(9)13-7)16-5-4-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 116852883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).