2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine

C12H19NS2 — CID 142320709

IUPAC2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine
SMILESCNCCSSC1=C(C)C(C)C=CC=C1
InChIInChI=1S/C12H19NS2/c1-10-6-4-5-7-12(11(10)2)15-14-9-8-13-3/h4-7,10,13H,8-9H2,1-3H3
InChIKeyHDUYHYIOOZIIFB-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine

2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine (PubChem CID 142320709) has the molecular formula C12H19NS2 and a molecular weight of 241.42 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine
PubChem CID142320709
Molecular FormulaC12H19NS2
Molecular Weight241.42 g/mol
Exact Mass241.10
IUPAC Name2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine
SMILESCNCCSSC1=C(C)C(C)C=CC=C1
InChIInChI=1S/C12H19NS2/c1-10-6-4-5-7-12(11(10)2)15-14-9-8-13-3/h4-7,10,13H,8-9H2,1-3H3
InChIKeyHDUYHYIOOZIIFB-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine?
The IUPAC name of 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine (CID 142320709) is 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine.
What is the SMILES notation for 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine?
The canonical SMILES for 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine is CNCCSSC1=C(C)C(C)C=CC=C1.
What is the InChIKey of 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine?
The InChIKey is HDUYHYIOOZIIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-10-6-4-5-7-12(11(10)2)15-14-9-8-13-3/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine?
2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine has a molecular weight of 241.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine is sourced from PubChem (CID 142320709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).