N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine

C8H17NS — CID 79190641

IUPACN-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSC)NCC
InChIInChI=1S/C8H17NS/c1-5-9-8(6-10-4)7(2)3/h8-9H,2,5-6H2,1,3-4H3
InChIKeyOELYSQJKKDKOHL-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.90
Rot. Bonds5

About N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine

N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine (PubChem CID 79190641) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine
PubChem CID79190641
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSC)NCC
InChIInChI=1S/C8H17NS/c1-5-9-8(6-10-4)7(2)3/h8-9H,2,5-6H2,1,3-4H3
InChIKeyOELYSQJKKDKOHL-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine (CID 79190641) is N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine is C=C(C)C(CSC)NCC.
What is the InChIKey of N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine?
The InChIKey is OELYSQJKKDKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-5-9-8(6-10-4)7(2)3/h8-9H,2,5-6H2,1,3-4H3.
What are the key properties of N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine?
N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine has a molecular weight of 159.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-methylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 79190641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).