[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene

C7H12N2S — CID 143938998

IUPAC[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene
SMILES[H]/N=N/C(=C\C=C\SC)CC
InChIInChI=1S/C7H12N2S/c1-3-7(9-8)5-4-6-10-2/h4-6,8H,3H2,1-2H3/b6-4+,7-5-,9-8+
InChIKeyMRJCSSZXOAOIII-PQWITGTASA-N
MW156.25 g/mol
LogP3.19
Rot. Bonds4

About [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene

[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene (PubChem CID 143938998) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene.

Molecular Properties

Compound Name[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene
PubChem CID143938998
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene
SMILES[H]/N=N/C(=C\C=C\SC)CC
InChIInChI=1S/C7H12N2S/c1-3-7(9-8)5-4-6-10-2/h4-6,8H,3H2,1-2H3/b6-4+,7-5-,9-8+
InChIKeyMRJCSSZXOAOIII-PQWITGTASA-N
XLogP3.19
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-hexa-3,5-dien-3-yl]diazene
CID 89325054
4-(Aminodiazenyl)cyclohexa-2,4-diene-1-thiol
CID 89408771
3-Diazenylpent-3-ene-1-thiol
CID 123454501
[(2E,4Z)-hepta-2,4-dien-2-yl]diazene
CID 137504071

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene?
The IUPAC name of [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene (CID 143938998) is [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene.
What is the SMILES notation for [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene?
The canonical SMILES for [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene is [H]/N=N/C(=C\C=C\SC)CC.
What is the InChIKey of [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene?
The InChIKey is MRJCSSZXOAOIII-PQWITGTASA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-7(9-8)5-4-6-10-2/h4-6,8H,3H2,1-2H3/b6-4+,7-5-,9-8+.
What are the key properties of [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene?
[(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene has a molecular weight of 156.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-6-methylsulfanylhexa-3,5-dien-3-yl]diazene is sourced from PubChem (CID 143938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).