3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol

C9H21NO3S — CID 106158604

IUPAC3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
SMILESCOC(CNC(C)C(CO)SC)OC
InChIInChI=1S/C9H21NO3S/c1-7(8(6-11)14-4)10-5-9(12-2)13-3/h7-11H,5-6H2,1-4H3
InChIKeyQRJSNVVRWNKBPJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.31
Rot. Bonds8

About 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol

3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 106158604) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
PubChem CID106158604
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
SMILESCOC(CNC(C)C(CO)SC)OC
InChIInChI=1S/C9H21NO3S/c1-7(8(6-11)14-4)10-5-9(12-2)13-3/h7-11H,5-6H2,1-4H3
InChIKeyQRJSNVVRWNKBPJ-UHFFFAOYSA-N
XLogP0.31
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
ethyl 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanoate
CID 106160496
2-amino-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106162327
3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106160608
3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
CID 106160735
3-(2-bromoprop-2-enylamino)-2-methylsulfanylbutan-1-ol
CID 106160834
3-[(3-cyclopentyl-2-hydroxypropyl)amino]-2-methylsulfanylbutan-1-ol
CID 106160676
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methoxypropanamide
CID 106161500
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
3-methyl-2-methylsulfanylbutan-1-ol
CID 117035456
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide
CID 106161765

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol (CID 106158604) is 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol is COC(CNC(C)C(CO)SC)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is QRJSNVVRWNKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-7(8(6-11)14-4)10-5-9(12-2)13-3/h7-11H,5-6H2,1-4H3.
What are the key properties of 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol?
3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 223.34 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106158604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).