4-methylsulfanylcyclohexa-2,4-dien-1-imine

C7H9NS — CID 22002512

IUPAC4-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(SC)=CC1
InChIInChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2,4-5,8H,3H2,1H3/b8-6-
InChIKeyVIEROQAQXCOYPV-VURMDHGXSA-N
MW139.22 g/mol
LogP2.21
Rot. Bonds1

About 4-methylsulfanylcyclohexa-2,4-dien-1-imine

4-methylsulfanylcyclohexa-2,4-dien-1-imine (PubChem CID 22002512) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 4-methylsulfanylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-methylsulfanylcyclohexa-2,4-dien-1-imine
PubChem CID22002512
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name4-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(SC)=CC1
InChIInChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2,4-5,8H,3H2,1H3/b8-6-
InChIKeyVIEROQAQXCOYPV-VURMDHGXSA-N
XLogP2.21
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.21
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 4-methylsulfanylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-methylsulfanylcyclohexa-2,4-dien-1-imine (CID 22002512) is 4-methylsulfanylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-methylsulfanylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-methylsulfanylcyclohexa-2,4-dien-1-imine is [H]/N=C1/C=CC(SC)=CC1.
What is the InChIKey of 4-methylsulfanylcyclohexa-2,4-dien-1-imine?
The InChIKey is VIEROQAQXCOYPV-VURMDHGXSA-N. The full InChI is InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2,4-5,8H,3H2,1H3/b8-6-.
What are the key properties of 4-methylsulfanylcyclohexa-2,4-dien-1-imine?
4-methylsulfanylcyclohexa-2,4-dien-1-imine has a molecular weight of 139.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 22002512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).