N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine

C9H15NS — CID 123333106

IUPACN-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
SMILESC=CC=C/C(CCSC)=N\C
InChIInChI=1S/C9H15NS/c1-4-5-6-9(10-2)7-8-11-3/h4-6H,1,7-8H2,2-3H3/b6-5?,10-9+
InChIKeyMCDSTHIWLZBGPO-ZFZICBQDSA-N
MW169.29 g/mol
LogP2.55
Rot. Bonds5

About N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine

N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine (PubChem CID 123333106) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine.

Molecular Properties

Compound NameN-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
PubChem CID123333106
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
SMILESC=CC=C/C(CCSC)=N\C
InChIInChI=1S/C9H15NS/c1-4-5-6-9(10-2)7-8-11-3/h4-6H,1,7-8H2,2-3H3/b6-5?,10-9+
InChIKeyMCDSTHIWLZBGPO-ZFZICBQDSA-N
XLogP2.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine?
The IUPAC name of N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine (CID 123333106) is N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine.
What is the SMILES notation for N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine?
The canonical SMILES for N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine is C=CC=C/C(CCSC)=N\C.
What is the InChIKey of N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine?
The InChIKey is MCDSTHIWLZBGPO-ZFZICBQDSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-5-6-9(10-2)7-8-11-3/h4-6H,1,7-8H2,2-3H3/b6-5?,10-9+.
What are the key properties of N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine?
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine has a molecular weight of 169.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine is sourced from PubChem (CID 123333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).