N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine

C10H11NS — CID 143216583

IUPACN-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine
SMILESC=CSC1=C(N=C)C=CCC=C1
InChIInChI=1S/C10H11NS/c1-3-12-10-8-6-4-5-7-9(10)11-2/h3,5-8H,1-2,4H2
InChIKeyPXDKPZYKOQSEEB-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.29
Rot. Bonds3

About N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine

N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine (PubChem CID 143216583) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine.

Molecular Properties

Compound NameN-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine
PubChem CID143216583
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC NameN-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine
SMILESC=CSC1=C(N=C)C=CCC=C1
InChIInChI=1S/C10H11NS/c1-3-12-10-8-6-4-5-7-9(10)11-2/h3,5-8H,1-2,4H2
InChIKeyPXDKPZYKOQSEEB-UHFFFAOYSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.29
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

Benzo[6,7]cyclohepta[1,2-d][1,3]thiazine
CID 129706149
(5Z,7Z)-7-methyl-4-methylidene-9H-1,3-thiazonine
CID 89832477
5H-cyclohepta[d][1,3]thiazole
CID 123551915
4-But-2-enylidene-5-methyl-1,3-thiazole
CID 123875180
7H-cyclohepta[d][1,3]thiazole-7-thiol
CID 130239344
7H-cyclohepta[d][1,3]thiazole
CID 139417008
N-[(3Z)-1-methylsulfanylhexa-3,5-dien-3-yl]methanimine
CID 143081164
ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143768531
8aH-cyclohepta[d][1,3]thiazole
CID 144689340
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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine?
The IUPAC name of N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine (CID 143216583) is N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine.
What is the SMILES notation for N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine?
The canonical SMILES for N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine is C=CSC1=C(N=C)C=CCC=C1.
What is the InChIKey of N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine?
The InChIKey is PXDKPZYKOQSEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-12-10-8-6-4-5-7-9(10)11-2/h3,5-8H,1-2,4H2.
What are the key properties of N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine?
N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine has a molecular weight of 177.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine is sourced from PubChem (CID 143216583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).