N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine

C10H15NS — CID 123915297

IUPACN-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)S/C(=C/N=C/C)C(=C)C
InChIInChI=1S/C10H15NS/c1-6-11-7-10(8(2)3)12-9(4)5/h6-7H,2,4H2,1,3,5H3/b10-7+,11-6+
InChIKeyZEDIHEYSIFJCCM-NXAIOARDSA-N
MW181.30 g/mol
LogP3.76
Rot. Bonds4

About N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine

N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine (PubChem CID 123915297) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine
PubChem CID123915297
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC NameN-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)S/C(=C/N=C/C)C(=C)C
InChIInChI=1S/C10H15NS/c1-6-11-7-10(8(2)3)12-9(4)5/h6-7H,2,4H2,1,3,5H3/b10-7+,11-6+
InChIKeyZEDIHEYSIFJCCM-NXAIOARDSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-6-propan-2-yl-1,4-thiazine
CID 123393749
N-[(Z)-(2-methylidenethiophen-3-ylidene)methyl]ethanimine
CID 143899913
N-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]ethanimine
CID 146207506
N-[(Z)-2-methyl-3-propylsulfanylprop-1-enyl]ethanimine
CID 167223519
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine
CID 142809560

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine (CID 123915297) is N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine is C=C(C)S/C(=C/N=C/C)C(=C)C.
What is the InChIKey of N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine?
The InChIKey is ZEDIHEYSIFJCCM-NXAIOARDSA-N. The full InChI is InChI=1S/C10H15NS/c1-6-11-7-10(8(2)3)12-9(4)5/h6-7H,2,4H2,1,3,5H3/b10-7+,11-6+.
What are the key properties of N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine?
N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine has a molecular weight of 181.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-3-methyl-2-prop-1-en-2-ylsulfanylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 123915297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).