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

C8H15NS2 — CID 145064855

IUPACethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SSC.CC
InChIInChI=1S/C6H9NS2.C2H6/c1-4-5-6(7-2)9-8-3;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;
InChIKeyBICJGJJISHYZIP-IPZCTEOASA-N
MW189.35 g/mol
LogP3.75
Rot. Bonds4

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

ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine (PubChem CID 145064855) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine
PubChem CID145064855
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC Nameethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SSC.CC
InChIInChI=1S/C6H9NS2.C2H6/c1-4-5-6(7-2)9-8-3;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;
InChIKeyBICJGJJISHYZIP-IPZCTEOASA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine (CID 145064855) is ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine is C=C/C=C(\N=C)SSC.CC.
What is the InChIKey of ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine?
The InChIKey is BICJGJJISHYZIP-IPZCTEOASA-N. The full InChI is InChI=1S/C6H9NS2.C2H6/c1-4-5-6(7-2)9-8-3;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;.
What are the key properties of ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine?
ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine has a molecular weight of 189.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 145064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).