2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C13H15IN2O2S — CID 66082535

IUPAC2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C13H15IN2O2S/c1-8(2)6-16-11-4-3-9(14)5-10(11)15-13(16)19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyYGJLNIPOLVYPRW-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.47
Rot. Bonds5

About 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66082535) has the molecular formula C13H15IN2O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID66082535
Molecular FormulaC13H15IN2O2S
Molecular Weight390.25 g/mol
Exact Mass389.99
IUPAC Name2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C13H15IN2O2S/c1-8(2)6-16-11-4-3-9(14)5-10(11)15-13(16)19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyYGJLNIPOLVYPRW-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
CID 66080161

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 66082535) is 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)Cn1c(SCC(=O)O)nc2cc(I)ccc21.
What is the InChIKey of 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is YGJLNIPOLVYPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2S/c1-8(2)6-16-11-4-3-9(14)5-10(11)15-13(16)19-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 390.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66082535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).