2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine

C17H17NS2 — CID 12794952

IUPAC2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NS2/c1-18-10-11-19-17-12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9,12,18H,10-11H2,1H3
InChIKeyXWQVCNFOJJARRH-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.60
Rot. Bonds4

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

2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine (PubChem CID 12794952) has the molecular formula C17H17NS2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine
PubChem CID12794952
Molecular FormulaC17H17NS2
Molecular Weight299.46 g/mol
Exact Mass299.08
IUPAC Name2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NS2/c1-18-10-11-19-17-12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9,12,18H,10-11H2,1H3
InChIKeyXWQVCNFOJJARRH-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dothiepin
CID 3155
Dosulepin
CID 5284550
Captodiame
CID 10240
Dothiepin, Z-
CID 5282426
2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
N-(2-(benzhydrylthio)ethyl)butan-1-amine
CID 76332746
2-[(4-Butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
CID 13484
2-[(3-Methylsulfanylphenyl)-diphenylmethyl]sulfanylethanamine
CID 57326577
1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N-methyl-
CID 1715125
N-methyl-N-(3-phenyl-3-{[4-(trifluoromethyl)phenyl]sulfanyl}propyl)amine
CID 11834825
Northiadene HCl
CID 6433218
N-[2-(benzylthio)ethyl]-2-(phenylthio)acetamide
CID 2283311

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine?
The IUPAC name of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine (CID 12794952) is 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine.
What is the SMILES notation for 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine?
The canonical SMILES for 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine is CNCCSC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine?
The InChIKey is XWQVCNFOJJARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2/c1-18-10-11-19-17-12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine?
2-benzo[b][1]benzothiepin-5-ylsulfanyl-N-methylethanamine has a molecular weight of 299.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 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-methylethanamine is sourced from PubChem (CID 12794952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).