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

C8H17NS — CID 114472312

IUPAC3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine
SMILESC=C(C)CCNCCSC
InChIInChI=1S/C8H17NS/c1-8(2)4-5-9-6-7-10-3/h9H,1,4-7H2,2-3H3
InChIKeyYKBMFKZBRMJIBR-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.91
Rot. Bonds6

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

3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine (PubChem CID 114472312) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine
PubChem CID114472312
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine
SMILESC=C(C)CCNCCSC
InChIInChI=1S/C8H17NS/c1-8(2)4-5-9-6-7-10-3/h9H,1,4-7H2,2-3H3
InChIKeyYKBMFKZBRMJIBR-UHFFFAOYSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.91
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

Methyl(3-methylbut-3-en-1-yl)[2-(methylsulfanyl)ethyl]amine
CID 145867182
2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106429092
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 106429265
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695349
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
CID 89062407
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
CID 89177780
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine (CID 114472312) is 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine is C=C(C)CCNCCSC.
What is the InChIKey of 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine?
The InChIKey is YKBMFKZBRMJIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2)4-5-9-6-7-10-3/h9H,1,4-7H2,2-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine?
3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine has a molecular weight of 159.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine is sourced from PubChem (CID 114472312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).