2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C13H16N2O2S2 — CID 113466694

IUPAC2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCSC(C)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S2/c1-9(18-2)7-15-11-6-4-3-5-10(11)14-13(15)19-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyWOOJDCDHVPVWOE-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.96
Rot. Bonds6

About 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 113466694) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID113466694
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCSC(C)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S2/c1-9(18-2)7-15-11-6-4-3-5-10(11)14-13(15)19-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyWOOJDCDHVPVWOE-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-(1-cyclopent-3-en-1-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 113475637
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431624
(2R)-1-(2-methylsulfanylbenzimidazol-1-yl)propan-2-ol
CID 67563513
2-(2-methylsulfanylbenzimidazol-1-yl)-1-phenylethanol
CID 4918049

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 113466694) is 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CSC(C)Cn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WOOJDCDHVPVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9(18-2)7-15-11-6-4-3-5-10(11)14-13(15)19-8-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 113466694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).