2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol

C8H15N3OS — CID 12745940

IUPAC2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol
SMILESCc1ncc(SCCN)n1CCO
InChIInChI=1S/C8H15N3OS/c1-7-10-6-8(13-5-2-9)11(7)3-4-12/h6,12H,2-5,9H2,1H3
InChIKeyIRENOKWDNDDFRI-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.23
Rot. Bonds5

About 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol

2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol (PubChem CID 12745940) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol
PubChem CID12745940
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol
SMILESCc1ncc(SCCN)n1CCO
InChIInChI=1S/C8H15N3OS/c1-7-10-6-8(13-5-2-9)11(7)3-4-12/h6,12H,2-5,9H2,1H3
InChIKeyIRENOKWDNDDFRI-UHFFFAOYSA-N
XLogP0.23
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol (CID 12745940) is 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol is Cc1ncc(SCCN)n1CCO.
What is the InChIKey of 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol?
The InChIKey is IRENOKWDNDDFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-7-10-6-8(13-5-2-9)11(7)3-4-12/h6,12H,2-5,9H2,1H3.
What are the key properties of 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol?
2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol has a molecular weight of 201.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethylsulfanyl)-2-methylimidazol-1-yl]ethanol is sourced from PubChem (CID 12745940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).