4H-1,3-oxathiepin-7-one

C5H6O2S — CID 86042082

IUPAC4H-1,3-oxathiepin-7-one
SMILESO=C1C=CCSCO1
InChIInChI=1S/C5H6O2S/c6-5-2-1-3-8-4-7-5/h1-2H,3-4H2
InChIKeyBWHFJDZYFBVWTO-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.79
Rot. Bonds

About 4H-1,3-oxathiepin-7-one

4H-1,3-oxathiepin-7-one (PubChem CID 86042082) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 4H-1,3-oxathiepin-7-one.

Molecular Properties

Compound Name4H-1,3-oxathiepin-7-one
PubChem CID86042082
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name4H-1,3-oxathiepin-7-one
SMILESO=C1C=CCSCO1
InChIInChI=1S/C5H6O2S/c6-5-2-1-3-8-4-7-5/h1-2H,3-4H2
InChIKeyBWHFJDZYFBVWTO-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

methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Methyl (2E)-4-sulfanylbut-2-enoate
CID 13329741
Methyl 2-methylthio 2,4-pentadienoate
CID 13813235
methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
CID 15273181
(E)-(4-Methoxy-4-oxobut-2-en-1-yl)dimethylsulfonium bromide
CID 24866910
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
CID 24866911
lithium methyl (E)-4-methylsulfanylbut-2-enoate
CID 134976042
methyl (2E)-4-[(trifluoromethyl)sulfanyl]but-2-enoate
CID 168025329
2,3-Dihydro-1,4-oxathiepin-7-one
CID 10510884
methyl (Z)-2-methylsulfanylbut-2-enoate
CID 13377869
2-Methylsulfanylethyl but-2-enoate
CID 54027876
Methyl 4-sulfanylbut-2-enoate
CID 71331197

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-oxathiepin-7-one?
The IUPAC name of 4H-1,3-oxathiepin-7-one (CID 86042082) is 4H-1,3-oxathiepin-7-one.
What is the SMILES notation for 4H-1,3-oxathiepin-7-one?
The canonical SMILES for 4H-1,3-oxathiepin-7-one is O=C1C=CCSCO1.
What is the InChIKey of 4H-1,3-oxathiepin-7-one?
The InChIKey is BWHFJDZYFBVWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c6-5-2-1-3-8-4-7-5/h1-2H,3-4H2.
What are the key properties of 4H-1,3-oxathiepin-7-one?
4H-1,3-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 4H-1,3-oxathiepin-7-one is sourced from PubChem (CID 86042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).