1,1-dioxothiepan-4-one

C6H10O3S — CID 762663

IUPAC1,1-dioxothiepan-4-one
SMILESO=C1CCCS(=O)(=O)CC1
InChIInChI=1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2
InChIKeyKDZIXNJWKFGGSI-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.15
Rot. Bonds

About 1,1-dioxothiepan-4-one

1,1-dioxothiepan-4-one (PubChem CID 762663) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1,1-dioxothiepan-4-one.

Molecular Properties

Compound Name1,1-dioxothiepan-4-one
PubChem CID762663
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name1,1-dioxothiepan-4-one
SMILESO=C1CCCS(=O)(=O)CC1
InChIInChI=1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2
InChIKeyKDZIXNJWKFGGSI-UHFFFAOYSA-N
XLogP0.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide
CID 11815935
1Lambda6-thiepane-1,1,3-trione
CID 15620167
5-Methylsulfonylpentan-2-one
CID 59089663
Thiocan-5-one 1,1-dioxide
CID 262584
2-Methyl-1lambda6-thiane-1,1,4-trione
CID 4918347
rac-(2R,6S)-2,6-dimethyl-1lambda6-thiane-1,1,4-trione, cis
CID 94034660
1lambda4-Thiepane-1,4-dione
CID 122163918
6-Fluoro-1,1-dioxothiepan-4-one
CID 89672185
5-Ethylsulfonylpentan-2-one
CID 61057260
3-Oxohexyl methyl sulfone
CID 62622093
2-Methyl-1lambda~6~-thiane-1,1,3-trione
CID 12789281
1-(1,1-Dioxothiolan-2-yl)ethanone
CID 13772613

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiepan-4-one?
The IUPAC name of 1,1-dioxothiepan-4-one (CID 762663) is 1,1-dioxothiepan-4-one.
What is the SMILES notation for 1,1-dioxothiepan-4-one?
The canonical SMILES for 1,1-dioxothiepan-4-one is O=C1CCCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxothiepan-4-one?
The InChIKey is KDZIXNJWKFGGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2.
What are the key properties of 1,1-dioxothiepan-4-one?
1,1-dioxothiepan-4-one has a molecular weight of 162.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiepan-4-one is sourced from PubChem (CID 762663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).