2,3-dihydro-1,4-thiazepine

C5H7NS — CID 22562051

IUPAC2,3-dihydro-1,4-thiazepine
SMILESC1=CSCCN=C1
InChIInChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1-2,4H,3,5H2
InChIKeyLBHVCHMDQLMBAQ-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.32
Rot. Bonds

About 2,3-dihydro-1,4-thiazepine

2,3-dihydro-1,4-thiazepine (PubChem CID 22562051) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 2,3-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name2,3-dihydro-1,4-thiazepine
PubChem CID22562051
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name2,3-dihydro-1,4-thiazepine
SMILESC1=CSCCN=C1
InChIInChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1-2,4H,3,5H2
InChIKeyLBHVCHMDQLMBAQ-UHFFFAOYSA-N
XLogP1.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-thiazepine?
The IUPAC name of 2,3-dihydro-1,4-thiazepine (CID 22562051) is 2,3-dihydro-1,4-thiazepine.
What is the SMILES notation for 2,3-dihydro-1,4-thiazepine?
The canonical SMILES for 2,3-dihydro-1,4-thiazepine is C1=CSCCN=C1.
What is the InChIKey of 2,3-dihydro-1,4-thiazepine?
The InChIKey is LBHVCHMDQLMBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-6-3-5-7-4-1/h1-2,4H,3,5H2.
What are the key properties of 2,3-dihydro-1,4-thiazepine?
2,3-dihydro-1,4-thiazepine has a molecular weight of 113.18 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-thiazepine is sourced from PubChem (CID 22562051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).