3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine

C8H17NOS — CID 103817612

IUPAC3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCS(C)=O
InChIInChI=1S/C8H17NOS/c1-8(2)4-5-9-6-7-11(3)10/h4,9H,5-7H2,1-3H3
InChIKeyIIJOJPCPJLFFDW-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.92
Rot. Bonds5

About 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine

3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine (PubChem CID 103817612) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine
PubChem CID103817612
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCS(C)=O
InChIInChI=1S/C8H17NOS/c1-8(2)4-5-9-6-7-11(3)10/h4,9H,5-7H2,1-3H3
InChIKeyIIJOJPCPJLFFDW-UHFFFAOYSA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
2-methyl-N-(2-methylsulfinylethyl)prop-2-en-1-amine
CID 89887491
2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 62331349
3-methyl-N-(1-methylsulfanylpropan-2-yl)but-2-en-1-amine
CID 103096900
3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine
CID 103096958
3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 103522622
N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine
CID 103522736
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine
CID 103527950
N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine
CID 103529236
3-methyl-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 103605455
N-(2-tert-butylsulfonylethyl)prop-2-en-1-amine
CID 103710245
3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
CID 103817603

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine (CID 103817612) is 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine is CC(C)=CCNCCS(C)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine?
The InChIKey is IIJOJPCPJLFFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(2)4-5-9-6-7-11(3)10/h4,9H,5-7H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine?
3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine has a molecular weight of 175.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfinylethyl)but-2-en-1-amine is sourced from PubChem (CID 103817612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).