5-ethylsulfanyl-2H-azepine

C8H11NS — CID 143130070

IUPAC5-ethylsulfanyl-2H-azepine
SMILESCCSC1=CC=NCC=C1
InChIInChI=1S/C8H11NS/c1-2-10-8-4-3-6-9-7-5-8/h3-5,7H,2,6H2,1H3
InChIKeyGAWYNHZZFPWMMG-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.26
Rot. Bonds2

About 5-ethylsulfanyl-2H-azepine

5-ethylsulfanyl-2H-azepine (PubChem CID 143130070) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 5-ethylsulfanyl-2H-azepine.

Molecular Properties

Compound Name5-ethylsulfanyl-2H-azepine
PubChem CID143130070
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name5-ethylsulfanyl-2H-azepine
SMILESCCSC1=CC=NCC=C1
InChIInChI=1S/C8H11NS/c1-2-10-8-4-3-6-9-7-5-8/h3-5,7H,2,6H2,1H3
InChIKeyGAWYNHZZFPWMMG-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propylsulfanyl-2H-azepine
CID 91250555
(2E,4Z)-N-methyl-3-methylsulfanylhexa-2,4-dien-1-imine
CID 90143961
(5Z,7Z)-2-methyl-4,9-dihydro-1,3-thiazonine
CID 121258118
(4Z)-4-ethylidene-9-methylidene-1,5-thiazonine
CID 137495089
(E)-N-ethyl-3-ethylsulfanylbut-2-en-1-imine
CID 141973570
ethane;(2Z,4E)-N-methyl-4-methylsulfanylhexa-2,4-dien-1-imine
CID 142189695
N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine
CID 142206918
(2E)-N-methyl-3-methylsulfanylpenta-2,4-dien-1-imine
CID 143528038
[(2E)-3-ethylsulfanylpenta-2,4-dienylidene]-methylazanium
CID 144617795
(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine
CID 167285758
2-Penta-1,3-dienyl-4,5-dihydro-1,3-thiazole
CID 174737287
(2Z,4E)-N-methyl-4-methylsulfanylhexa-2,4-dien-1-imine
CID 142189696

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2H-azepine?
The IUPAC name of 5-ethylsulfanyl-2H-azepine (CID 143130070) is 5-ethylsulfanyl-2H-azepine.
What is the SMILES notation for 5-ethylsulfanyl-2H-azepine?
The canonical SMILES for 5-ethylsulfanyl-2H-azepine is CCSC1=CC=NCC=C1.
What is the InChIKey of 5-ethylsulfanyl-2H-azepine?
The InChIKey is GAWYNHZZFPWMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-10-8-4-3-6-9-7-5-8/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-ethylsulfanyl-2H-azepine?
5-ethylsulfanyl-2H-azepine has a molecular weight of 153.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2H-azepine is sourced from PubChem (CID 143130070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).