4,5-dihydro-1,4-thiazepine

C5H7NS — CID 23574545

IUPAC4,5-dihydro-1,4-thiazepine
SMILESC1=CSC=CNC1
InChIInChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1,3-6H,2H2
InChIKeyQUPYUDOJASPRSN-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.31
Rot. Bonds

About 4,5-dihydro-1,4-thiazepine

4,5-dihydro-1,4-thiazepine (PubChem CID 23574545) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 4,5-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name4,5-dihydro-1,4-thiazepine
PubChem CID23574545
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name4,5-dihydro-1,4-thiazepine
SMILESC1=CSC=CNC1
InChIInChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1,3-6H,2H2
InChIKeyQUPYUDOJASPRSN-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,4-thiazepine?
The IUPAC name of 4,5-dihydro-1,4-thiazepine (CID 23574545) is 4,5-dihydro-1,4-thiazepine.
What is the SMILES notation for 4,5-dihydro-1,4-thiazepine?
The canonical SMILES for 4,5-dihydro-1,4-thiazepine is C1=CSC=CNC1.
What is the InChIKey of 4,5-dihydro-1,4-thiazepine?
The InChIKey is QUPYUDOJASPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1,3-6H,2H2.
What are the key properties of 4,5-dihydro-1,4-thiazepine?
4,5-dihydro-1,4-thiazepine has a molecular weight of 113.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,4-thiazepine is sourced from PubChem (CID 23574545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).