2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol

C9H12N2S — CID 148982987

IUPAC2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol
SMILESSCCc1ccc2c(c1)NCN2
InChIInChI=1S/C9H12N2S/c12-4-3-7-1-2-8-9(5-7)11-6-10-8/h1-2,5,10-12H,3-4,6H2
InChIKeyPWCIFUPSVBBUAD-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.95
Rot. Bonds2

About 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol

2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol (PubChem CID 148982987) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol
PubChem CID148982987
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol
SMILESSCCc1ccc2c(c1)NCN2
InChIInChI=1S/C9H12N2S/c12-4-3-7-1-2-8-9(5-7)11-6-10-8/h1-2,5,10-12H,3-4,6H2
InChIKeyPWCIFUPSVBBUAD-UHFFFAOYSA-N
XLogP1.95
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol?
The IUPAC name of 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol (CID 148982987) is 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol.
What is the SMILES notation for 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol?
The canonical SMILES for 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol is SCCc1ccc2c(c1)NCN2.
What is the InChIKey of 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol?
The InChIKey is PWCIFUPSVBBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c12-4-3-7-1-2-8-9(5-7)11-6-10-8/h1-2,5,10-12H,3-4,6H2.
What are the key properties of 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol?
2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol has a molecular weight of 180.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol is sourced from PubChem (CID 148982987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).