N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine

C12H17NS — CID 129060229

IUPACN,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine
SMILESC=C(C1=CCC=CC(SC)=C1)N(C)C
InChIInChI=1S/C12H17NS/c1-10(13(2)3)11-7-5-6-8-12(9-11)14-4/h6-9H,1,5H2,2-4H3
InChIKeySBMMZAUEJKOMPL-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.19
Rot. Bonds3

About N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine

N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine (PubChem CID 129060229) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine
PubChem CID129060229
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine
SMILESC=C(C1=CCC=CC(SC)=C1)N(C)C
InChIInChI=1S/C12H17NS/c1-10(13(2)3)11-7-5-6-8-12(9-11)14-4/h6-9H,1,5H2,2-4H3
InChIKeySBMMZAUEJKOMPL-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine?
The IUPAC name of N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine (CID 129060229) is N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine.
What is the SMILES notation for N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine?
The canonical SMILES for N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine is C=C(C1=CCC=CC(SC)=C1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine?
The InChIKey is SBMMZAUEJKOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-10(13(2)3)11-7-5-6-8-12(9-11)14-4/h6-9H,1,5H2,2-4H3.
What are the key properties of N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine?
N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine has a molecular weight of 207.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine is sourced from PubChem (CID 129060229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).