2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine

C18H21NS2 — CID 12794948

IUPAC2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3
InChIKeyYVPBDQXCDLDRKA-UHFFFAOYSA-N
MW315.51 g/mol
LogP4.73
Rot. Bonds4

About 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine

2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine (PubChem CID 12794948) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine
PubChem CID12794948
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3
InChIKeyYVPBDQXCDLDRKA-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine 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-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine (CID 12794948) is 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine is CN(C)CCSC1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine?
The InChIKey is YVPBDQXCDLDRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS2/c1-19(2)11-12-20-18-13-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine?
2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine has a molecular weight of 315.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine is sourced from PubChem (CID 12794948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).