1-oxothiepan-4-one

C6H10O2S — CID 122163918

IUPAC1-oxothiepan-4-one
SMILESO=C1CCCS(=O)CC1
InChIInChI=1S/C6H10O2S/c7-6-2-1-4-9(8)5-3-6/h1-5H2
InChIKeyUVADJTMBLONRLZ-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.49
Rot. Bonds

About 1-oxothiepan-4-one

1-oxothiepan-4-one (PubChem CID 122163918) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-oxothiepan-4-one.

Molecular Properties

Compound Name1-oxothiepan-4-one
PubChem CID122163918
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-oxothiepan-4-one
SMILESO=C1CCCS(=O)CC1
InChIInChI=1S/C6H10O2S/c7-6-2-1-4-9(8)5-3-6/h1-5H2
InChIKeyUVADJTMBLONRLZ-UHFFFAOYSA-N
XLogP0.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1Lambda6-thiepane-1,1,4-trione
CID 762663
Thiepan-4-one
CID 15698157
1Lambda6-thiepane-1,1,3-trione
CID 15620167
3-Thiepanone
CID 262581
5-Methylsulfinylpentan-2-one
CID 64639566
6-Fluoro-1,1-dioxothiepan-4-one
CID 89672185
1-Methylsulfinylpentan-2-one
CID 64640165
1-Methylsulfinylhexan-2-one
CID 130028404
6-Methylsulfinylhexan-2-one
CID 64639163
1-Oxothian-3-one
CID 12648767
2-Methyl-1-oxothian-3-one
CID 13261010
1,1-Dihydroxythiepan-3-one
CID 69853776

Frequently Asked Questions

What is the IUPAC name of 1-oxothiepan-4-one?
The IUPAC name of 1-oxothiepan-4-one (CID 122163918) is 1-oxothiepan-4-one.
What is the SMILES notation for 1-oxothiepan-4-one?
The canonical SMILES for 1-oxothiepan-4-one is O=C1CCCS(=O)CC1.
What is the InChIKey of 1-oxothiepan-4-one?
The InChIKey is UVADJTMBLONRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-6-2-1-4-9(8)5-3-6/h1-5H2.
What are the key properties of 1-oxothiepan-4-one?
1-oxothiepan-4-one has a molecular weight of 146.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothiepan-4-one is sourced from PubChem (CID 122163918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).