2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol

C8H15N3OS — CID 4678936

IUPAC2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol
SMILESCn1ccnc1SCCNCCO
InChIInChI=1S/C8H15N3OS/c1-11-5-2-10-8(11)13-7-4-9-3-6-12/h2,5,9,12H,3-4,6-7H2,1H3
InChIKeyVAZJNOXUFOJCLQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.09
Rot. Bonds6

About 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol

2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol (PubChem CID 4678936) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol
PubChem CID4678936
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol
SMILESCn1ccnc1SCCNCCO
InChIInChI=1S/C8H15N3OS/c1-11-5-2-10-8(11)13-7-4-9-3-6-12/h2,5,9,12H,3-4,6-7H2,1H3
InChIKeyVAZJNOXUFOJCLQ-UHFFFAOYSA-N
XLogP0.09
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol (CID 4678936) is 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol is Cn1ccnc1SCCNCCO.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol?
The InChIKey is VAZJNOXUFOJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-11-5-2-10-8(11)13-7-4-9-3-6-12/h2,5,9,12H,3-4,6-7H2,1H3.
What are the key properties of 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol?
2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol has a molecular weight of 201.29 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)sulfanylethylamino]ethanol is sourced from PubChem (CID 4678936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).