2-propyl-1,4-thiazepine

C8H11NS — CID 19766158

IUPAC2-propyl-1,4-thiazepine
SMILESCCCC1=CN=CC=CS1
InChIInChI=1S/C8H11NS/c1-2-4-8-7-9-5-3-6-10-8/h3,5-7H,2,4H2,1H3
InChIKeyWUIDKHYLKCMCBB-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.96
Rot. Bonds2

About 2-propyl-1,4-thiazepine

2-propyl-1,4-thiazepine (PubChem CID 19766158) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-propyl-1,4-thiazepine.

Molecular Properties

Compound Name2-propyl-1,4-thiazepine
PubChem CID19766158
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-propyl-1,4-thiazepine
SMILESCCCC1=CN=CC=CS1
InChIInChI=1S/C8H11NS/c1-2-4-8-7-9-5-3-6-10-8/h3,5-7H,2,4H2,1H3
InChIKeyWUIDKHYLKCMCBB-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-1,4-thiazepine
CID 19766147
2-Methyl-1,4-thiazepine
CID 19766152
2-Propan-2-yl-1,4-thiazepine
CID 19766156
3-Propyl-1,4-thiazepine
CID 57125762
(E)-3-butylsulfanyl-N-methylprop-2-en-1-imine
CID 124148558
N-[(Z)-3-methyl-5-methylsulfanylpent-1-enyl]ethanimine
CID 139514862
5-methylsulfanyl-4H-azepine
CID 142217342
N-[(Z)-(2-methylidenethiophen-3-ylidene)methyl]ethanimine
CID 143899913
N-[(Z)-2-ethenylsulfanyl-3-methylbut-1-enyl]ethanimine
CID 146493360
(Z)-N-(1-hex-5-en-3-ylsulfanylethenyl)but-2-en-1-imine
CID 173709676

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,4-thiazepine?
The IUPAC name of 2-propyl-1,4-thiazepine (CID 19766158) is 2-propyl-1,4-thiazepine.
What is the SMILES notation for 2-propyl-1,4-thiazepine?
The canonical SMILES for 2-propyl-1,4-thiazepine is CCCC1=CN=CC=CS1.
What is the InChIKey of 2-propyl-1,4-thiazepine?
The InChIKey is WUIDKHYLKCMCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7-9-5-3-6-10-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 2-propyl-1,4-thiazepine?
2-propyl-1,4-thiazepine has a molecular weight of 153.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,4-thiazepine is sourced from PubChem (CID 19766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).