3-propyl-1,4-thiazepine

C8H11NS — CID 57125762

IUPAC3-propyl-1,4-thiazepine
SMILESCCCC1=CSC=CC=N1
InChIInChI=1S/C8H11NS/c1-2-4-8-7-10-6-3-5-9-8/h3,5-7H,2,4H2,1H3
InChIKeyBYJNMZNZVACFAX-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.96
Rot. Bonds2

About 3-propyl-1,4-thiazepine

3-propyl-1,4-thiazepine (PubChem CID 57125762) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-propyl-1,4-thiazepine.

Molecular Properties

Compound Name3-propyl-1,4-thiazepine
PubChem CID57125762
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-propyl-1,4-thiazepine
SMILESCCCC1=CSC=CC=N1
InChIInChI=1S/C8H11NS/c1-2-4-8-7-10-6-3-5-9-8/h3,5-7H,2,4H2,1H3
InChIKeyBYJNMZNZVACFAX-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-Propyl-1,4-thiazepine
CID 19766158
N-[(Z)-1-[(E)-prop-1-enyl]sulfanylprop-1-en-2-yl]ethanimine
CID 145282557

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1,4-thiazepine?
The IUPAC name of 3-propyl-1,4-thiazepine (CID 57125762) is 3-propyl-1,4-thiazepine.
What is the SMILES notation for 3-propyl-1,4-thiazepine?
The canonical SMILES for 3-propyl-1,4-thiazepine is CCCC1=CSC=CC=N1.
What is the InChIKey of 3-propyl-1,4-thiazepine?
The InChIKey is BYJNMZNZVACFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-4-8-7-10-6-3-5-9-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-propyl-1,4-thiazepine?
3-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 3-propyl-1,4-thiazepine is sourced from PubChem (CID 57125762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).