2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine

C18H20FNS2 — CID 12794950

IUPAC2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H20FNS2/c1-20(2)9-10-21-18-11-13-5-3-4-6-16(13)22-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3
InChIKeyUFKZXTCJQLJXMG-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.87
Rot. Bonds4

About 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine

2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine (PubChem CID 12794950) has the molecular formula C18H20FNS2 and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine
PubChem CID12794950
Molecular FormulaC18H20FNS2
Molecular Weight333.50 g/mol
Exact Mass333.10
IUPAC Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H20FNS2/c1-20(2)9-10-21-18-11-13-5-3-4-6-16(13)22-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3
InChIKeyUFKZXTCJQLJXMG-UHFFFAOYSA-N
XLogP4.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-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-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine (CID 12794950) is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine is CN(C)CCSC1Cc2ccccc2Sc2ccc(F)cc21.
What is the InChIKey of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The InChIKey is UFKZXTCJQLJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNS2/c1-20(2)9-10-21-18-11-13-5-3-4-6-16(13)22-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine has a molecular weight of 333.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 12794950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).