2-ethyl-1,4-thiazepine

C7H9NS — CID 19766147

IUPAC2-ethyl-1,4-thiazepine
SMILESCCC1=CN=CC=CS1
InChIInChI=1S/C7H9NS/c1-2-7-6-8-4-3-5-9-7/h3-6H,2H2,1H3
InChIKeyGXUHUTXBKGHGKL-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.57
Rot. Bonds1

About 2-ethyl-1,4-thiazepine

2-ethyl-1,4-thiazepine (PubChem CID 19766147) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-ethyl-1,4-thiazepine.

Molecular Properties

Compound Name2-ethyl-1,4-thiazepine
PubChem CID19766147
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-ethyl-1,4-thiazepine
SMILESCCC1=CN=CC=CS1
InChIInChI=1S/C7H9NS/c1-2-7-6-8-4-3-5-9-7/h3-6H,2H2,1H3
InChIKeyGXUHUTXBKGHGKL-UHFFFAOYSA-N
XLogP2.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-1,4-thiazepine
CID 19766152
2-Propan-2-yl-1,4-thiazepine
CID 19766156
2-Propyl-1,4-thiazepine
CID 19766158
(E)-3-butylsulfanyl-N-methylprop-2-en-1-imine
CID 124148558
5-methylsulfanyl-4H-azepine
CID 142217342
7,7-dimethyl-2H-1,4-thiazepine
CID 144615509
N-[(Z)-2-ethenylsulfanylprop-1-enyl]ethanimine
CID 146323002
N-[(Z)-2-ethenylsulfanyl-3-methylbut-1-enyl]ethanimine
CID 146493360

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4-thiazepine?
The IUPAC name of 2-ethyl-1,4-thiazepine (CID 19766147) is 2-ethyl-1,4-thiazepine.
What is the SMILES notation for 2-ethyl-1,4-thiazepine?
The canonical SMILES for 2-ethyl-1,4-thiazepine is CCC1=CN=CC=CS1.
What is the InChIKey of 2-ethyl-1,4-thiazepine?
The InChIKey is GXUHUTXBKGHGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-7-6-8-4-3-5-9-7/h3-6H,2H2,1H3.
What are the key properties of 2-ethyl-1,4-thiazepine?
2-ethyl-1,4-thiazepine has a molecular weight of 139.22 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4-thiazepine is sourced from PubChem (CID 19766147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).