2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid

C12H14N2O2S — CID 116852451

IUPAC2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid
SMILESCc1nc2cc(SC(C)C(=O)O)ccc2n1C
InChIInChI=1S/C12H14N2O2S/c1-7(12(15)16)17-9-4-5-11-10(6-9)13-8(2)14(11)3/h4-7H,1-3H3,(H,15,16)
InChIKeyBCAMHKNFZNCSLE-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.45
Rot. Bonds3

About 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid

2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid (PubChem CID 116852451) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid
PubChem CID116852451
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid
SMILESCc1nc2cc(SC(C)C(=O)O)ccc2n1C
InChIInChI=1S/C12H14N2O2S/c1-7(12(15)16)17-9-4-5-11-10(6-9)13-8(2)14(11)3/h4-7H,1-3H3,(H,15,16)
InChIKeyBCAMHKNFZNCSLE-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid
CID 116918248
2-(1,2-dimethylbenzimidazol-5-yl)sulfanylethanol
CID 116852698
3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid
CID 116938084
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
CID 116852454
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
(1,2-dimethylbenzimidazol-5-yl) hydrogen carbonate
CID 23091994
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
CID 117042147
3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid
CID 116838405
1,2-dimethyl-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 110765787
2-[1-(1,2-dimethylbenzimidazol-5-yl)cyclopropyl]acetic acid
CID 117362592
1-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]-3-propan-2-ylurea
CID 110776234

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid (CID 116852451) is 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid is Cc1nc2cc(SC(C)C(=O)O)ccc2n1C.
What is the InChIKey of 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid?
The InChIKey is BCAMHKNFZNCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(12(15)16)17-9-4-5-11-10(6-9)13-8(2)14(11)3/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid?
2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylbenzimidazol-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 116852451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).