2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C12H14N2O2S — CID 650588

IUPAC2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C12H14N2O2S/c1-6-4-9-10(5-7(6)2)14-12(13-9)17-8(3)11(15)16/h4-5,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyGFGCQEDWLTXSCR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.74
Rot. Bonds3

About 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 650588) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID650588
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C12H14N2O2S/c1-6-4-9-10(5-7(6)2)14-12(13-9)17-8(3)11(15)16/h4-5,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyGFGCQEDWLTXSCR-UHFFFAOYSA-N
XLogP2.74
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid
CID 21226753
(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 1322191
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
CID 88663314
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 84615024
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135435928
(2R)-N-(2,6-dimethylphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propanamide
CID 51956713
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 650588) is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is GFGCQEDWLTXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-6-4-9-10(5-7(6)2)14-12(13-9)17-8(3)11(15)16/h4-5,8H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 650588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).