1,1-dioxothiazepin-3-one

C5H5NO3S — CID 19980847

IUPAC1,1-dioxothiazepin-3-one
SMILESO=C1C=CC=CS(=O)(=O)N1
InChIInChI=1S/C5H5NO3S/c7-5-3-1-2-4-10(8,9)6-5/h1-4H,(H,6,7)
InChIKeyUBHDBZKDPMMXQE-UHFFFAOYSA-N
MW159.17 g/mol
LogP-0.48
Rot. Bonds

About 1,1-dioxothiazepin-3-one

1,1-dioxothiazepin-3-one (PubChem CID 19980847) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is 1,1-dioxothiazepin-3-one.

Molecular Properties

Compound Name1,1-dioxothiazepin-3-one
PubChem CID19980847
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name1,1-dioxothiazepin-3-one
SMILESO=C1C=CC=CS(=O)(=O)N1
InChIInChI=1S/C5H5NO3S/c7-5-3-1-2-4-10(8,9)6-5/h1-4H,(H,6,7)
InChIKeyUBHDBZKDPMMXQE-UHFFFAOYSA-N
XLogP-0.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Thiazepin-3-one
CID 22243164
N-ethenylsulfonylprop-2-enamide
CID 20538721
6-Methylsulfonylhexa-2,4-dienamide
CID 53820386
(E)-N-methylsulfonylbut-2-enamide
CID 57811589
1,1-Dioxothiophene-2-carboxamide
CID 70231206
1,1-dioxo-6H-thiazin-3-one
CID 70287111
N-methylsulfonylbut-2-enamide
CID 76618127
N-prop-2-enylsulfonylprop-2-enamide
CID 87345216
CID 162329713
CID 162329713
(2E,4E)-6-methylsulfonylhexa-2,4-dienamide
CID 173389998
(2E,4E)-N-methylsulfonylhexa-2,4-dienamide
CID 133615476

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiazepin-3-one?
The IUPAC name of 1,1-dioxothiazepin-3-one (CID 19980847) is 1,1-dioxothiazepin-3-one.
What is the SMILES notation for 1,1-dioxothiazepin-3-one?
The canonical SMILES for 1,1-dioxothiazepin-3-one is O=C1C=CC=CS(=O)(=O)N1.
What is the InChIKey of 1,1-dioxothiazepin-3-one?
The InChIKey is UBHDBZKDPMMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c7-5-3-1-2-4-10(8,9)6-5/h1-4H,(H,6,7).
What are the key properties of 1,1-dioxothiazepin-3-one?
1,1-dioxothiazepin-3-one has a molecular weight of 159.17 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiazepin-3-one is sourced from PubChem (CID 19980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).