N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine

C9H13NS — CID 145388228

IUPACN-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
SMILESC=NC1=C(SCC)CCC=C1
InChIInChI=1S/C9H13NS/c1-3-11-9-7-5-4-6-8(9)10-2/h4,6H,2-3,5,7H2,1H3
InChIKeyXOUZSDNLWHPKRQ-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.00
Rot. Bonds3

About N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine

N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine (PubChem CID 145388228) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine.

Molecular Properties

Compound NameN-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
PubChem CID145388228
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine
SMILESC=NC1=C(SCC)CCC=C1
InChIInChI=1S/C9H13NS/c1-3-11-9-7-5-4-6-8(9)10-2/h4,6H,2-3,5,7H2,1H3
InChIKeyXOUZSDNLWHPKRQ-UHFFFAOYSA-N
XLogP3.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.00
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
(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine
CID 118891671
N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
CID 123516648
N-(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
CID 123551484
2,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058500
4,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058502
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-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine;ethane
CID 143157766
N-(2-ethenylsulfanylcyclohepta-1,3,6-trien-1-yl)methanimine
CID 143216583
ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143768531
3-methyl-7,8-dihydro-2H-1,4-benzothiazine
CID 143838540

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine?
The IUPAC name of N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine (CID 145388228) is N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine.
What is the SMILES notation for N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine?
The canonical SMILES for N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine is C=NC1=C(SCC)CCC=C1.
What is the InChIKey of N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine?
The InChIKey is XOUZSDNLWHPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-11-9-7-5-4-6-8(9)10-2/h4,6H,2-3,5,7H2,1H3.
What are the key properties of N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine?
N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine has a molecular weight of 167.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylcyclohexa-1,5-dien-1-yl)methanimine is sourced from PubChem (CID 145388228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).