2,3,4,7-tetrahydro-1,3-thiazepine

C5H9NS — CID 70641520

IUPAC2,3,4,7-tetrahydro-1,3-thiazepine
SMILESC1=CCSCNC1
InChIInChI=1S/C5H9NS/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2
InChIKeyYMNNBVUIWAWRMB-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.84
Rot. Bonds

About 2,3,4,7-tetrahydro-1,3-thiazepine

2,3,4,7-tetrahydro-1,3-thiazepine (PubChem CID 70641520) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1,3-thiazepine.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1,3-thiazepine
PubChem CID70641520
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2,3,4,7-tetrahydro-1,3-thiazepine
SMILESC1=CCSCNC1
InChIInChI=1S/C5H9NS/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2
InChIKeyYMNNBVUIWAWRMB-UHFFFAOYSA-N
XLogP0.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1,3-thiazepine?
The IUPAC name of 2,3,4,7-tetrahydro-1,3-thiazepine (CID 70641520) is 2,3,4,7-tetrahydro-1,3-thiazepine.
What is the SMILES notation for 2,3,4,7-tetrahydro-1,3-thiazepine?
The canonical SMILES for 2,3,4,7-tetrahydro-1,3-thiazepine is C1=CCSCNC1.
What is the InChIKey of 2,3,4,7-tetrahydro-1,3-thiazepine?
The InChIKey is YMNNBVUIWAWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-2-4-7-5-6-3-1/h1-2,6H,3-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1,3-thiazepine?
2,3,4,7-tetrahydro-1,3-thiazepine has a molecular weight of 115.20 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1,3-thiazepine is sourced from PubChem (CID 70641520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).