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

C12H14N2O2S — CID 807738

IUPAC2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H14N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyQNUNXDXYRUQOLI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.62
Rot. Bonds5

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

2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 807738) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID807738
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H14N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyQNUNXDXYRUQOLI-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid (CID 807738) is 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid is CCCn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is QNUNXDXYRUQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-7-14-10-6-4-3-5-9(10)13-12(14)17-8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid?
2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 250.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 807738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).