1,3-oxathiepine

C5H6OS — CID 23353069

IUPAC1,3-oxathiepine
SMILESC1=COCSC=C1
InChIInChI=1S/C5H6OS/c1-2-4-7-5-6-3-1/h1-4H,5H2
InChIKeyZSELJDBKNFWRAP-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.73
Rot. Bonds

About 1,3-oxathiepine

1,3-oxathiepine (PubChem CID 23353069) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 1,3-oxathiepine.

Molecular Properties

Compound Name1,3-oxathiepine
PubChem CID23353069
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name1,3-oxathiepine
SMILESC1=COCSC=C1
InChIInChI=1S/C5H6OS/c1-2-4-7-5-6-3-1/h1-4H,5H2
InChIKeyZSELJDBKNFWRAP-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 1,3-oxathiepine?
The IUPAC name of 1,3-oxathiepine (CID 23353069) is 1,3-oxathiepine.
What is the SMILES notation for 1,3-oxathiepine?
The canonical SMILES for 1,3-oxathiepine is C1=COCSC=C1.
What is the InChIKey of 1,3-oxathiepine?
The InChIKey is ZSELJDBKNFWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-2-4-7-5-6-3-1/h1-4H,5H2.
What are the key properties of 1,3-oxathiepine?
1,3-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 1,3-oxathiepine is sourced from PubChem (CID 23353069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).