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

C13H16N2O2S — CID 116853054

IUPAC2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2ccc(SCC(C)(C)C(=O)O)cc2[nH]1
InChIInChI=1S/C13H16N2O2S/c1-8-14-10-5-4-9(6-11(10)15-8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXMAVPRTUBNMJMN-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.07
Rot. Bonds4

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

2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid (PubChem CID 116853054) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
PubChem CID116853054
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
SMILESCc1nc2ccc(SCC(C)(C)C(=O)O)cc2[nH]1
InChIInChI=1S/C13H16N2O2S/c1-8-14-10-5-4-9(6-11(10)15-8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXMAVPRTUBNMJMN-UHFFFAOYSA-N
XLogP3.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
2,2-difluoro-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 116838286
ethane;S-(2-methyl-3H-benzimidazol-5-yl)thiohydroxylamine
CID 156727544
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
2-methyl-6-(4-methylphenyl)sulfanyl-1H-benzimidazole
CID 170127062
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
CID 117042372
2,2-dimethyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791460
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid (CID 116853054) is 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid is Cc1nc2ccc(SCC(C)(C)C(=O)O)cc2[nH]1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is XMAVPRTUBNMJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-14-10-5-4-9(6-11(10)15-8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid?
2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 116853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).