2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine

C9H15NS — CID 164948353

IUPAC2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine
SMILESC=C(/C=N/C)CS/C(C)=C/C
InChIInChI=1S/C9H15NS/c1-5-9(3)11-7-8(2)6-10-4/h5-6H,2,7H2,1,3-4H3/b9-5+,10-6+
InChIKeyAENUPKDACDOKTN-NXZHAISVSA-N
MW169.29 g/mol
LogP2.90
Rot. Bonds4

About 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine

2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine (PubChem CID 164948353) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine.

Molecular Properties

Compound Name2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine
PubChem CID164948353
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine
SMILESC=C(/C=N/C)CS/C(C)=C/C
InChIInChI=1S/C9H15NS/c1-5-9(3)11-7-8(2)6-10-4/h5-6H,2,7H2,1,3-4H3/b9-5+,10-6+
InChIKeyAENUPKDACDOKTN-NXZHAISVSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.90
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
N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine
CID 91180521
N-methyl-2-(2-methylprop-1-enylsulfanyl)prop-2-en-1-imine
CID 91360224
(E)-N-ethyl-3-ethylsulfanylbut-2-en-1-imine
CID 141973570
2,5-dimethyl-2H-1,3-thiazine;ethane
CID 143985701
2-But-2-en-2-yl-4,5-dihydro-1,3-thiazole
CID 174357871

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine?
The IUPAC name of 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine (CID 164948353) is 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine.
What is the SMILES notation for 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine?
The canonical SMILES for 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine is C=C(/C=N/C)CS/C(C)=C/C.
What is the InChIKey of 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine?
The InChIKey is AENUPKDACDOKTN-NXZHAISVSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-9(3)11-7-8(2)6-10-4/h5-6H,2,7H2,1,3-4H3/b9-5+,10-6+.
What are the key properties of 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine?
2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine has a molecular weight of 169.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-en-2-yl]sulfanylmethyl]-N-methylprop-2-en-1-imine is sourced from PubChem (CID 164948353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).