1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine

C11H15NS — CID 123352641

IUPAC1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine
SMILESCNC(CSC)C1=CC=CC=C=C1
InChIInChI=1S/C11H15NS/c1-12-11(9-13-2)10-7-5-3-4-6-8-10/h3-5,7-8,11-12H,9H2,1-2H3
InChIKeyYGSCLQPLYQKPHI-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.14
Rot. Bonds4

About 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine

1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine (PubChem CID 123352641) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound Name1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine
PubChem CID123352641
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine
SMILESCNC(CSC)C1=CC=CC=C=C1
InChIInChI=1S/C11H15NS/c1-12-11(9-13-2)10-7-5-3-4-6-8-10/h3-5,7-8,11-12H,9H2,1-2H3
InChIKeyYGSCLQPLYQKPHI-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine?
The IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine (CID 123352641) is 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine is CNC(CSC)C1=CC=CC=C=C1.
What is the InChIKey of 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine?
The InChIKey is YGSCLQPLYQKPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-12-11(9-13-2)10-7-5-3-4-6-8-10/h3-5,7-8,11-12H,9H2,1-2H3.
What are the key properties of 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine?
1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine has a molecular weight of 193.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5,6-tetraen-1-yl-N-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 123352641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).