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

C9H19NOS — CID 103096958

IUPAC3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCC(C)S(C)=O
InChIInChI=1S/C9H19NOS/c1-8(2)5-6-10-7-9(3)12(4)11/h5,9-10H,6-7H2,1-4H3
InChIKeyJABOQYHBQIFFAV-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.31
Rot. Bonds5

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

3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine (PubChem CID 103096958) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine
PubChem CID103096958
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCC(C)S(C)=O
InChIInChI=1S/C9H19NOS/c1-8(2)5-6-10-7-9(3)12(4)11/h5,9-10H,6-7H2,1-4H3
InChIKeyJABOQYHBQIFFAV-UHFFFAOYSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.31
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-ethyl-3-prop-2-enylsulfinylpropan-1-amine
CID 13493121
N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 62331338
3-(3-Methylbut-2-enylamino)propane-1-sulfonic acid
CID 88355199
2-methyl-N-(2-methylsulfinylethyl)prop-2-en-1-amine
CID 89887491
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
CID 14284820
2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 62331349
2-methyl-2-methylsulfonyl-N-prop-2-enylpropan-1-amine
CID 79551496
2-methyl-N-(2-methylprop-2-enyl)-2-methylsulfonylpropan-1-amine
CID 79551755
3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 103522622
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine (CID 103096958) is 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine is CC(C)=CCNCC(C)S(C)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine?
The InChIKey is JABOQYHBQIFFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2)5-6-10-7-9(3)12(4)11/h5,9-10H,6-7H2,1-4H3.
What are the key properties of 3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine?
3-methyl-N-(2-methylsulfinylpropyl)but-2-en-1-amine has a molecular weight of 189.32 g/mol, XLogP of 1.31, 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-methylsulfinylpropyl)but-2-en-1-amine is sourced from PubChem (CID 103096958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).