2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid

C13H16N2O2S — CID 2772453

IUPAC2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-2-3-8-15-11-7-5-4-6-10(11)14-13(15)18-9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyWKBUYCIJDRVGMQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.01
Rot. Bonds6

About 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid

2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 2772453) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID2772453
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-2-3-8-15-11-7-5-4-6-10(11)14-13(15)18-9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyWKBUYCIJDRVGMQ-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid (CID 2772453) is 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid is CCCCn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is WKBUYCIJDRVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-8-15-11-7-5-4-6-10(11)14-13(15)18-9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid?
2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 264.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 2772453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).