2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine

C10H15NS — CID 142933404

IUPAC2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1=CC=CCC=C1
InChIInChI=1S/C10H15NS/c11-7-8-12-9-10-5-3-1-2-4-6-10/h1,3-6H,2,7-9,11H2
InChIKeyGQKKEGPLBSPAHK-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.12
Rot. Bonds4

About 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine

2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine (PubChem CID 142933404) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine
PubChem CID142933404
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1=CC=CCC=C1
InChIInChI=1S/C10H15NS/c11-7-8-12-9-10-5-3-1-2-4-6-10/h1,3-6H,2,7-9,11H2
InChIKeyGQKKEGPLBSPAHK-UHFFFAOYSA-N
XLogP2.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine?
The IUPAC name of 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine (CID 142933404) is 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine is NCCSCC1=CC=CCC=C1.
What is the InChIKey of 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine?
The InChIKey is GQKKEGPLBSPAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c11-7-8-12-9-10-5-3-1-2-4-6-10/h1,3-6H,2,7-9,11H2.
What are the key properties of 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine?
2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine has a molecular weight of 181.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepta-1,3,6-trien-1-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 142933404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).