2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

C16H22N2O2S — CID 64599412

IUPAC2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(C)C(C)C
InChIInChI=1S/C16H22N2O2S/c1-10(2)12(4)8-18-14-6-5-11(3)7-13(14)17-16(18)21-9-15(19)20/h5-7,10,12H,8-9H2,1-4H3,(H,19,20)
InChIKeyVUYFXPWQAAQBIT-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.81
Rot. Bonds6

About 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 64599412) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID64599412
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(C)C(C)C
InChIInChI=1S/C16H22N2O2S/c1-10(2)12(4)8-18-14-6-5-11(3)7-13(14)17-16(18)21-9-15(19)20/h5-7,10,12H,8-9H2,1-4H3,(H,19,20)
InChIKeyVUYFXPWQAAQBIT-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 104763095
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 64599412) is 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1ccc2c(c1)nc(SCC(=O)O)n2CC(C)C(C)C.
What is the InChIKey of 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VUYFXPWQAAQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(2)12(4)8-18-14-6-5-11(3)7-13(14)17-16(18)21-9-15(19)20/h5-7,10,12H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64599412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).