5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid

C9H8N2O2S — CID 131053155

IUPAC5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESCSc1ccc2[nH]cnc2c1C(=O)O
InChIInChI=1S/C9H8N2O2S/c1-14-6-3-2-5-8(11-4-10-5)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLDPPXIUZBZVYEU-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.98
Rot. Bonds2

About 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid

5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 131053155) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
PubChem CID131053155
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESCSc1ccc2[nH]cnc2c1C(=O)O
InChIInChI=1S/C9H8N2O2S/c1-14-6-3-2-5-8(11-4-10-5)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLDPPXIUZBZVYEU-UHFFFAOYSA-N
XLogP1.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-5-methylsulfanyl-1H-benzimidazole
CID 131073113
(5-methylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 131076999
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid
CID 74891355
7-methylsulfanyl-1H-benzimidazol-4-ol
CID 130770663
1H-benzimidazole-4-carboxylic acid
CID 2771758
2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 59862552
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid (CID 131053155) is 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid is CSc1ccc2[nH]cnc2c1C(=O)O.
What is the InChIKey of 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LDPPXIUZBZVYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-14-6-3-2-5-8(11-4-10-5)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid?
5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 131053155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).