7H-1,4-oxathiepine

C5H6OS — CID 23353081

IUPAC7H-1,4-oxathiepine
SMILESC1=CSC=COC1
InChIInChI=1S/C5H6OS/c1-2-6-3-5-7-4-1/h1,3-5H,2H2
InChIKeyQHADNTUVJZGSOZ-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.73
Rot. Bonds

About 7H-1,4-oxathiepine

7H-1,4-oxathiepine (PubChem CID 23353081) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 7H-1,4-oxathiepine.

Molecular Properties

Compound Name7H-1,4-oxathiepine
PubChem CID23353081
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name7H-1,4-oxathiepine
SMILESC1=CSC=COC1
InChIInChI=1S/C5H6OS/c1-2-6-3-5-7-4-1/h1,3-5H,2H2
InChIKeyQHADNTUVJZGSOZ-UHFFFAOYSA-N
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7H-1,4-oxathiepine?
The IUPAC name of 7H-1,4-oxathiepine (CID 23353081) is 7H-1,4-oxathiepine.
What is the SMILES notation for 7H-1,4-oxathiepine?
The canonical SMILES for 7H-1,4-oxathiepine is C1=CSC=COC1.
What is the InChIKey of 7H-1,4-oxathiepine?
The InChIKey is QHADNTUVJZGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-2-6-3-5-7-4-1/h1,3-5H,2H2.
What are the key properties of 7H-1,4-oxathiepine?
7H-1,4-oxathiepine has a molecular weight of 114.17 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-1,4-oxathiepine is sourced from PubChem (CID 23353081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).