6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol

C12H27NO2S — CID 64805714

IUPAC6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCSCCCOC
InChIInChI=1S/C12H27NO2S/c1-12(11-14,13-2)7-4-5-9-16-10-6-8-15-3/h13-14H,4-11H2,1-3H3
InChIKeyHOQRNAGQUOVELM-UHFFFAOYSA-N
MW249.42 g/mol
LogP1.90
Rot. Bonds11

About 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol

6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol (PubChem CID 64805714) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol
PubChem CID64805714
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol
SMILESCNC(C)(CO)CCCCSCCCOC
InChIInChI=1S/C12H27NO2S/c1-12(11-14,13-2)7-4-5-9-16-10-6-8-15-3/h13-14H,4-11H2,1-3H3
InChIKeyHOQRNAGQUOVELM-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol?
The IUPAC name of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol (CID 64805714) is 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol.
What is the SMILES notation for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol?
The canonical SMILES for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol is CNC(C)(CO)CCCCSCCCOC.
What is the InChIKey of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol?
The InChIKey is HOQRNAGQUOVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-12(11-14,13-2)7-4-5-9-16-10-6-8-15-3/h13-14H,4-11H2,1-3H3.
What are the key properties of 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol?
6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol has a molecular weight of 249.42 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexan-1-ol is sourced from PubChem (CID 64805714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).