5H-1,4-oxathiepin-2-one

C5H6O2S — CID 14660794

IUPAC5H-1,4-oxathiepin-2-one
SMILESO=C1CSCC=CO1
InChIInChI=1S/C5H6O2S/c6-5-4-8-3-1-2-7-5/h1-2H,3-4H2
InChIKeyJZJZOGGRNZTPLA-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.79
Rot. Bonds

About 5H-1,4-oxathiepin-2-one

5H-1,4-oxathiepin-2-one (PubChem CID 14660794) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 5H-1,4-oxathiepin-2-one.

Molecular Properties

Compound Name5H-1,4-oxathiepin-2-one
PubChem CID14660794
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name5H-1,4-oxathiepin-2-one
SMILESO=C1CSCC=CO1
InChIInChI=1S/C5H6O2S/c6-5-4-8-3-1-2-7-5/h1-2H,3-4H2
InChIKeyJZJZOGGRNZTPLA-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1,4-oxathiepin-2-one?
The IUPAC name of 5H-1,4-oxathiepin-2-one (CID 14660794) is 5H-1,4-oxathiepin-2-one.
What is the SMILES notation for 5H-1,4-oxathiepin-2-one?
The canonical SMILES for 5H-1,4-oxathiepin-2-one is O=C1CSCC=CO1.
What is the InChIKey of 5H-1,4-oxathiepin-2-one?
The InChIKey is JZJZOGGRNZTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c6-5-4-8-3-1-2-7-5/h1-2H,3-4H2.
What are the key properties of 5H-1,4-oxathiepin-2-one?
5H-1,4-oxathiepin-2-one has a molecular weight of 130.17 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-oxathiepin-2-one is sourced from PubChem (CID 14660794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).