ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol

C12H20N2OS — CID 145270197

IUPACethane;2-ethyl-1-hydroxybenzimidazole;methanethiol
SMILESCC.CCc1nc2ccccc2n1O.CS
InChIInChI=1S/C9H10N2O.C2H6.CH4S/c1-2-9-10-7-5-3-4-6-8(7)11(9)12;2*1-2/h3-6,12H,2H2,1H3;1-2H3;2H,1H3
InChIKeyCTEISSQJRCYXMA-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.41
Rot. Bonds1

About ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol

ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol (PubChem CID 145270197) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol.

Molecular Properties

Compound Nameethane;2-ethyl-1-hydroxybenzimidazole;methanethiol
PubChem CID145270197
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Nameethane;2-ethyl-1-hydroxybenzimidazole;methanethiol
SMILESCC.CCc1nc2ccccc2n1O.CS
InChIInChI=1S/C9H10N2O.C2H6.CH4S/c1-2-9-10-7-5-3-4-6-8(7)11(9)12;2*1-2/h3-6,12H,2H2,1H3;1-2H3;2H,1H3
InChIKeyCTEISSQJRCYXMA-UHFFFAOYSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol?
The IUPAC name of ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol (CID 145270197) is ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol.
What is the SMILES notation for ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol?
The canonical SMILES for ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol is CC.CCc1nc2ccccc2n1O.CS.
What is the InChIKey of ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol?
The InChIKey is CTEISSQJRCYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.C2H6.CH4S/c1-2-9-10-7-5-3-4-6-8(7)11(9)12;2*1-2/h3-6,12H,2H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol?
ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol has a molecular weight of 240.37 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1-hydroxybenzimidazole;methanethiol is sourced from PubChem (CID 145270197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).