2,3-dihydro-1,4-oxathiepin-7-one

C5H6O2S — CID 10510884

IUPAC2,3-dihydro-1,4-oxathiepin-7-one
SMILESO=C1C=CSCCO1
InChIInChI=1S/C5H6O2S/c6-5-1-3-8-4-2-7-5/h1,3H,2,4H2
InChIKeyWQPSWZUDZBRZNJ-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.79
Rot. Bonds

About 2,3-dihydro-1,4-oxathiepin-7-one

2,3-dihydro-1,4-oxathiepin-7-one (PubChem CID 10510884) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 2,3-dihydro-1,4-oxathiepin-7-one.

Molecular Properties

Compound Name2,3-dihydro-1,4-oxathiepin-7-one
PubChem CID10510884
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name2,3-dihydro-1,4-oxathiepin-7-one
SMILESO=C1C=CSCCO1
InChIInChI=1S/C5H6O2S/c6-5-1-3-8-4-2-7-5/h1,3H,2,4H2
InChIKeyWQPSWZUDZBRZNJ-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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Related Compounds

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2-Propenoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
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CID 518791
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CID 71587283
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
2-(Ethylthio)ethyl acrylate
CID 27134
2-(Methylsulfinyl)ethyl Acrylate
CID 11469245
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
Thioglycidyl acrylate
CID 21987925
S-methyl thioethylacrylate
CID 22596663

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-oxathiepin-7-one?
The IUPAC name of 2,3-dihydro-1,4-oxathiepin-7-one (CID 10510884) is 2,3-dihydro-1,4-oxathiepin-7-one.
What is the SMILES notation for 2,3-dihydro-1,4-oxathiepin-7-one?
The canonical SMILES for 2,3-dihydro-1,4-oxathiepin-7-one is O=C1C=CSCCO1.
What is the InChIKey of 2,3-dihydro-1,4-oxathiepin-7-one?
The InChIKey is WQPSWZUDZBRZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c6-5-1-3-8-4-2-7-5/h1,3H,2,4H2.
What are the key properties of 2,3-dihydro-1,4-oxathiepin-7-one?
2,3-dihydro-1,4-oxathiepin-7-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 2,3-dihydro-1,4-oxathiepin-7-one is sourced from PubChem (CID 10510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).