ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine

C9H17NS — CID 163301266

IUPACethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCC.CC
InChIInChI=1S/C7H11NS.C2H6/c1-4-6-7(8-3)9-5-2;1-2/h4,6H,1,3,5H2,2H3;1-2H3/b7-6+;
InChIKeyQCNVSRGRNFPDME-UHDJGPCESA-N
MW171.31 g/mol
LogP3.49
Rot. Bonds4

About ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine

ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine (PubChem CID 163301266) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
PubChem CID163301266
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Nameethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCC.CC
InChIInChI=1S/C7H11NS.C2H6/c1-4-6-7(8-3)9-5-2;1-2/h4,6H,1,3,5H2,2H3;1-2H3/b7-6+;
InChIKeyQCNVSRGRNFPDME-UHDJGPCESA-N
XLogP3.49
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 ≤ 53.49
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

N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
CID 141862337
N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine
CID 142191435
ethane;N-[(1E)-1-ethylsulfanyl-2-methylbuta-1,3-dienyl]methanimine
CID 143298417
N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
CID 143298497
N-[(1E)-1-(propyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144283858
N-[(1E)-1-propan-2-ylsulfanylbuta-1,3-dienyl]methanimine
CID 144339549
ethane;N-[(1Z)-1-ethylsulfanyl-2-methylsulfanylbuta-1,3-dienyl]methanimine
CID 144683265
N-(1-buta-1,3-dien-2-ylsulfanylethenyl)methanimine
CID 169811739
N-[(2E,4Z,6Z)-3-[(Z)-prop-1-enyl]sulfanylocta-2,4,6-trien-4-yl]methanimine
CID 173757943
N-[(1Z)-1-ethylsulfanyl-2-methylsulfanylbuta-1,3-dienyl]methanimine
CID 144683266

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine (CID 163301266) is ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine is C=C/C=C(\N=C)SCC.CC.
What is the InChIKey of ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The InChIKey is QCNVSRGRNFPDME-UHDJGPCESA-N. The full InChI is InChI=1S/C7H11NS.C2H6/c1-4-6-7(8-3)9-5-2;1-2/h4,6H,1,3,5H2,2H3;1-2H3/b7-6+;.
What are the key properties of ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine has a molecular weight of 171.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 163301266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).