4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid

C14H16N2O4S — CID 18967189

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
SMILESCC(C)(CC(Sc1nc2ccccc2[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(19)20)7-10(11(17)18)21-13-15-8-5-3-4-6-9(8)16-13/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZENCFONXJJLFFS-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.61
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid

4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid (PubChem CID 18967189) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
PubChem CID18967189
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
SMILESCC(C)(CC(Sc1nc2ccccc2[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(19)20)7-10(11(17)18)21-13-15-8-5-3-4-6-9(8)16-13/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZENCFONXJJLFFS-UHFFFAOYSA-N
XLogP2.61
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
CID 70410966
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
CID 70459322
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid (CID 18967189) is 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid is CC(C)(CC(Sc1nc2ccccc2[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid?
The InChIKey is ZENCFONXJJLFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,12(19)20)7-10(11(17)18)21-13-15-8-5-3-4-6-9(8)16-13/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid?
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid has a molecular weight of 308.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid is sourced from PubChem (CID 18967189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).