2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol

C10H23NO2S — CID 114493706

IUPAC2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol
SMILESCCC(C)(O)CNCCC(C)S(C)=O
InChIInChI=1S/C10H23NO2S/c1-5-10(3,12)8-11-7-6-9(2)14(4)13/h9,11-12H,5-8H2,1-4H3
InChIKeyLLMYBNVSAGWJDX-UHFFFAOYSA-N
MW221.37 g/mol
LogP0.89
Rot. Bonds7

About 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol

2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol (PubChem CID 114493706) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol
PubChem CID114493706
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol
SMILESCCC(C)(O)CNCCC(C)S(C)=O
InChIInChI=1S/C10H23NO2S/c1-5-10(3,12)8-11-7-6-9(2)14(4)13/h9,11-12H,5-8H2,1-4H3
InChIKeyLLMYBNVSAGWJDX-UHFFFAOYSA-N
XLogP0.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N-(3-methylsulfinylbutyl)ethane-1,2-diamine
CID 107446156
2-methyl-1-(7-methyloctylamino)butan-2-ol
CID 104985805
N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
CID 106724475
1-[(2-hydroxy-2-methylbutyl)amino]-2,3-dimethylbutan-2-ol
CID 114493226
3-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 65111531
3-[(2-hydroxy-2-methylbutyl)amino]-N-methylpropanamide
CID 65111192
N'-hydroxy-2,2-dimethyl-6-(3-methylsulfinylbutylamino)hexanimidamide
CID 106711613
N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894411
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
3-[(3-methylbutylamino)methyl]pentan-3-ol
CID 65107919
2-methyl-N-(3-methylsulfinylbutyl)pentan-3-amine
CID 115894594
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol?
The IUPAC name of 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol (CID 114493706) is 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol?
The canonical SMILES for 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol is CCC(C)(O)CNCCC(C)S(C)=O.
What is the InChIKey of 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol?
The InChIKey is LLMYBNVSAGWJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-5-10(3,12)8-11-7-6-9(2)14(4)13/h9,11-12H,5-8H2,1-4H3.
What are the key properties of 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol?
2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol has a molecular weight of 221.37 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol is sourced from PubChem (CID 114493706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).