3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine

C8H11NS — CID 173301237

IUPAC3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=CCC(CSC)=C1
InChIInChI=1S/C8H11NS/c1-10-6-7-3-2-4-8(9)5-7/h2,4-5,9H,3,6H2,1H3/b9-8+
InChIKeyQZRDRMWFOOIZAF-CMDGGOBGSA-N
MW153.25 g/mol
LogP2.26
Rot. Bonds2

About 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine

3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine (PubChem CID 173301237) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine
PubChem CID173301237
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C=CCC(CSC)=C1
InChIInChI=1S/C8H11NS/c1-10-6-7-3-2-4-8(9)5-7/h2,4-5,9H,3,6H2,1H3/b9-8+
InChIKeyQZRDRMWFOOIZAF-CMDGGOBGSA-N
XLogP2.26
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine (CID 173301237) is 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine is [H]/N=C1\C=CCC(CSC)=C1.
What is the InChIKey of 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine?
The InChIKey is QZRDRMWFOOIZAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H11NS/c1-10-6-7-3-2-4-8(9)5-7/h2,4-5,9H,3,6H2,1H3/b9-8+.
What are the key properties of 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine?
3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine has a molecular weight of 153.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 173301237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).