2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid

C15H17IN2O2S — CID 66080161

IUPAC2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1C1CCCCC1
InChIInChI=1S/C15H17IN2O2S/c16-10-6-7-13-12(8-10)17-15(21-9-14(19)20)18(13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,19,20)
InChIKeyNAZWQYBCDLAUQC-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.32
Rot. Bonds4

About 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid

2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 66080161) has the molecular formula C15H17IN2O2S and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
PubChem CID66080161
Molecular FormulaC15H17IN2O2S
Molecular Weight416.28 g/mol
Exact Mass416.01
IUPAC Name2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1C1CCCCC1
InChIInChI=1S/C15H17IN2O2S/c16-10-6-7-13-12(8-10)17-15(21-9-14(19)20)18(13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,19,20)
InChIKeyNAZWQYBCDLAUQC-UHFFFAOYSA-N
XLogP4.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.32
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-(1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 29066136
2-(1-cyclobutylbenzimidazol-2-yl)sulfanylacetic acid
CID 62415191
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231
2-(3-cyclopentyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 115322054
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 79781379
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352612
2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103063698
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-methyl-1-(2-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 63281220

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid (CID 66080161) is 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2cc(I)ccc2n1C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is NAZWQYBCDLAUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2S/c16-10-6-7-13-12(8-10)17-15(21-9-14(19)20)18(13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,19,20).
What are the key properties of 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid?
2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 416.28 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 66080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).