N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine

C8H11NS — CID 123516648

IUPACN-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
SMILESC=NC1=C(SC)C=CCC1
InChIInChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h4,6H,1,3,5H2,2H3
InChIKeyQMBRRORGKCKDEI-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.61
Rot. Bonds2

About N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine

N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine (PubChem CID 123516648) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine.

Molecular Properties

Compound NameN-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
PubChem CID123516648
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC NameN-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
SMILESC=NC1=C(SC)C=CCC1
InChIInChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h4,6H,1,3,5H2,2H3
InChIKeyQMBRRORGKCKDEI-UHFFFAOYSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
CID 89272292
N-(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
CID 123551484
4-But-2-enylidene-5-methyl-1,3-thiazole
CID 123875180
N-[(2E,5Z,7Z)-9-methylidene-2-[(Z)-prop-1-enyl]-4H-thionin-3-yl]methanimine
CID 134590822
N-[(3Z)-1-methylsulfanylhexa-3,5-dien-3-yl]methanimine
CID 143081164
N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
CID 145388228
N-[(4Z,6Z)-5-ethylsulfanylnona-4,6,8-trien-4-yl]methanimine
CID 155276533
(4E)-4-[(Z)-but-2-enylidene]-5-methyl-1,3-thiazole
CID 163884278
(4E,5E)-4-prop-2-enylidene-5-propylidene-1,3-thiazole
CID 178004012
N-(2-methylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
CID 141902678
N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143768532
N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine
CID 143830330

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine?
The IUPAC name of N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine (CID 123516648) is N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine.
What is the SMILES notation for N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine?
The canonical SMILES for N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine is C=NC1=C(SC)C=CCC1.
What is the InChIKey of N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine?
The InChIKey is QMBRRORGKCKDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h4,6H,1,3,5H2,2H3.
What are the key properties of N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine?
N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine has a molecular weight of 153.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine is sourced from PubChem (CID 123516648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).