N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine

C11H25NO3S2 — CID 106724475

IUPACN-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCCS(=O)(=O)C(C)(C)C)S(C)=O
InChIInChI=1S/C11H25NO3S2/c1-10(16(5)13)6-7-12-8-9-17(14,15)11(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyBSMAZJLIJDOPEP-UHFFFAOYSA-N
MW283.46 g/mol
LogP0.95
Rot. Bonds7

About N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine

N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine (PubChem CID 106724475) has the molecular formula C11H25NO3S2 and a molecular weight of 283.46 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
PubChem CID106724475
Molecular FormulaC11H25NO3S2
Molecular Weight283.46 g/mol
Exact Mass283.13
IUPAC NameN-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCCS(=O)(=O)C(C)(C)C)S(C)=O
InChIInChI=1S/C11H25NO3S2/c1-10(16(5)13)6-7-12-8-9-17(14,15)11(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyBSMAZJLIJDOPEP-UHFFFAOYSA-N
XLogP0.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylsulfonylethyl)-2-methylsulfinylpropan-1-amine
CID 106724446
N'-tert-butyl-N-(3-methylsulfinylbutyl)ethane-1,2-diamine
CID 107446156
N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine
CID 106723536
2-methyl-1-(3-methylsulfinylbutylamino)butan-2-ol
CID 114493706
3-methyl-N-(3-methylsulfinylbutyl)but-3-en-1-amine
CID 114472578
1-N-(2-tert-butylsulfonylethyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 106723490
N'-hydroxy-2,2-dimethyl-6-(3-methylsulfinylbutylamino)hexanimidamide
CID 106711613
N-(2-tert-butylsulfonylethyl)prop-2-en-1-amine
CID 103710245
N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
CID 106353871
2-(2-tert-butylsulfonylethylamino)-N-methylacetamide
CID 106723192
2-(2-tert-butylsulfonylethylamino)-N,N-dimethylacetamide
CID 106723195
2,6-dimethyl-N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894477

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine (CID 106724475) is N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine is CC(CCNCCS(=O)(=O)C(C)(C)C)S(C)=O.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine?
The InChIKey is BSMAZJLIJDOPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S2/c1-10(16(5)13)6-7-12-8-9-17(14,15)11(2,3)4/h10,12H,6-9H2,1-5H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine?
N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine has a molecular weight of 283.46 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 106724475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).