2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine

C9H10N2S — CID 70164291

IUPAC2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(SCC=C)=C1
InChIInChI=1S/C9H10N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h2-4,6,10-11H,1,5H2/b10-7+,11-8+
InChIKeySSENZWSWKSXEAX-AMMQDNIMSA-N
MW178.26 g/mol
LogP2.40
Rot. Bonds3

About 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine

2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 70164291) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine
PubChem CID70164291
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(SCC=C)=C1
InChIInChI=1S/C9H10N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h2-4,6,10-11H,1,5H2/b10-7+,11-8+
InChIKeySSENZWSWKSXEAX-AMMQDNIMSA-N
XLogP2.40
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine (CID 70164291) is 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(SCC=C)=C1.
What is the InChIKey of 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is SSENZWSWKSXEAX-AMMQDNIMSA-N. The full InChI is InChI=1S/C9H10N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h2-4,6,10-11H,1,5H2/b10-7+,11-8+.
What are the key properties of 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine?
2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 178.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 70164291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).