2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol

C12H23N3OS — CID 64819511

IUPAC2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol
SMILESCNC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C12H23N3OS/c1-12(10-16,13-2)6-4-5-9-17-11-14-7-8-15(11)3/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyQQAYMAKLCXFJLD-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.65
Rot. Bonds8

About 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol

2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol (PubChem CID 64819511) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol
PubChem CID64819511
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol
SMILESCNC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C12H23N3OS/c1-12(10-16,13-2)6-4-5-9-17-11-14-7-8-15(11)3/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyQQAYMAKLCXFJLD-UHFFFAOYSA-N
XLogP1.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.65
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-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol?
The IUPAC name of 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol (CID 64819511) is 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol?
The canonical SMILES for 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol is CNC(C)(CO)CCCCSc1nccn1C.
What is the InChIKey of 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol?
The InChIKey is QQAYMAKLCXFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-12(10-16,13-2)6-4-5-9-17-11-14-7-8-15(11)3/h7-8,13,16H,4-6,9-10H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol?
2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol has a molecular weight of 257.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexan-1-ol is sourced from PubChem (CID 64819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).