N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine

C9H17NS — CID 91180521

IUPACN-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine
SMILESCC=C(/C=N/CC)C(C)SC
InChIInChI=1S/C9H17NS/c1-5-9(7-10-6-2)8(3)11-4/h5,7-8H,6H2,1-4H3/b9-5?,10-7+
InChIKeyFJXQPYJQEVGXAI-KJZNIVRZSA-N
MW171.31 g/mol
LogP2.77
Rot. Bonds4

About N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine

N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine (PubChem CID 91180521) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine.

Molecular Properties

Compound NameN-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine
PubChem CID91180521
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine
SMILESCC=C(/C=N/CC)C(C)SC
InChIInChI=1S/C9H17NS/c1-5-9(7-10-6-2)8(3)11-4/h5,7-8H,6H2,1-4H3/b9-5?,10-7+
InChIKeyFJXQPYJQEVGXAI-KJZNIVRZSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-Methylsulfanylethyl)-2,3-dihydropyridine
CID 91177357
2-Pent-2-en-2-yl-4,5-dihydro-1,3-thiazole
CID 91379774
(E)-2-(methyliminomethyl)pent-2-ene-1-thiol
CID 123342933
2-(2-but-2-enylidenethiophen-3-ylidene)-N-methylethanimine
CID 123368043
2-(1-Methylsulfanylethyl)but-2-en-1-imine
CID 123576158
2-(3,6-dihydro-2H-thiopyran-4-yl)-N-methylbut-2-en-1-imine
CID 124030985
ethane;3-[(Z)-1-ethenylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157875
ethane;3-[(Z)-1-ethylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157915
(E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 146552551
1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
CID 146642728
5-Ethyl-4-ethylsulfanyl-2,3-dihydropyridine
CID 146670211
2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine
CID 164948353

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine?
The IUPAC name of N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine (CID 91180521) is N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine.
What is the SMILES notation for N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine?
The canonical SMILES for N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine is CC=C(/C=N/CC)C(C)SC.
What is the InChIKey of N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine?
The InChIKey is FJXQPYJQEVGXAI-KJZNIVRZSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-9(7-10-6-2)8(3)11-4/h5,7-8H,6H2,1-4H3/b9-5?,10-7+.
What are the key properties of N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine?
N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine has a molecular weight of 171.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine is sourced from PubChem (CID 91180521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).