2-ethyl-6,7-dihydro-1,3-thiazepine

C7H11NS — CID 167297651

IUPAC2-ethyl-6,7-dihydro-1,3-thiazepine
SMILESCCC1=NC=CCCS1
InChIInChI=1S/C7H11NS/c1-2-7-8-5-3-4-6-9-7/h3,5H,2,4,6H2,1H3
InChIKeyZVLWMADPSMQAII-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.45
Rot. Bonds1

About 2-ethyl-6,7-dihydro-1,3-thiazepine

2-ethyl-6,7-dihydro-1,3-thiazepine (PubChem CID 167297651) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2-ethyl-6,7-dihydro-1,3-thiazepine.

Molecular Properties

Compound Name2-ethyl-6,7-dihydro-1,3-thiazepine
PubChem CID167297651
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2-ethyl-6,7-dihydro-1,3-thiazepine
SMILESCCC1=NC=CCCS1
InChIInChI=1S/C7H11NS/c1-2-7-8-5-3-4-6-9-7/h3,5H,2,4,6H2,1H3
InChIKeyZVLWMADPSMQAII-UHFFFAOYSA-N
XLogP2.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7-dihydro-1,3-thiazepine?
The IUPAC name of 2-ethyl-6,7-dihydro-1,3-thiazepine (CID 167297651) is 2-ethyl-6,7-dihydro-1,3-thiazepine.
What is the SMILES notation for 2-ethyl-6,7-dihydro-1,3-thiazepine?
The canonical SMILES for 2-ethyl-6,7-dihydro-1,3-thiazepine is CCC1=NC=CCCS1.
What is the InChIKey of 2-ethyl-6,7-dihydro-1,3-thiazepine?
The InChIKey is ZVLWMADPSMQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-7-8-5-3-4-6-9-7/h3,5H,2,4,6H2,1H3.
What are the key properties of 2-ethyl-6,7-dihydro-1,3-thiazepine?
2-ethyl-6,7-dihydro-1,3-thiazepine has a molecular weight of 141.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7-dihydro-1,3-thiazepine is sourced from PubChem (CID 167297651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).