2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine

C18H19NS2 — CID 12794940

IUPAC2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H19NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,11-12H2,1-2H3
InChIKeyVOEHVCNOLCEKGF-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.94
Rot. Bonds4

About 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine

2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine (PubChem CID 12794940) has the molecular formula C18H19NS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine
PubChem CID12794940
Molecular FormulaC18H19NS2
Molecular Weight313.49 g/mol
Exact Mass313.10
IUPAC Name2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H19NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,11-12H2,1-2H3
InChIKeyVOEHVCNOLCEKGF-UHFFFAOYSA-N
XLogP4.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine (CID 12794940) is 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine is CN(C)CCSC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine?
The InChIKey is VOEHVCNOLCEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine?
2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine has a molecular weight of 313.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 12794940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).