2-(1,3-dithiolan-2-yl)cyclobutan-1-one

C7H10OS2 — CID 134937197

IUPAC2-(1,3-dithiolan-2-yl)cyclobutan-1-one
SMILESO=C1CCC1C1SCCS1
InChIInChI=1S/C7H10OS2/c8-6-2-1-5(6)7-9-3-4-10-7/h5,7H,1-4H2
InChIKeyWFLSDQZORONINP-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.77
Rot. Bonds1

About 2-(1,3-dithiolan-2-yl)cyclobutan-1-one

2-(1,3-dithiolan-2-yl)cyclobutan-1-one (PubChem CID 134937197) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)cyclobutan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)cyclobutan-1-one
PubChem CID134937197
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Name2-(1,3-dithiolan-2-yl)cyclobutan-1-one
SMILESO=C1CCC1C1SCCS1
InChIInChI=1S/C7H10OS2/c8-6-2-1-5(6)7-9-3-4-10-7/h5,7H,1-4H2
InChIKeyWFLSDQZORONINP-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
CID 6424605
2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
CID 177395484
bicyclo[3.2.0]heptan-2-one
CID 543759
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
CID 130027384
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
(2S)-2-propan-2-ylthiolan-3-one
CID 22859542
(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
CID 71402225

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)cyclobutan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-yl)cyclobutan-1-one (CID 134937197) is 2-(1,3-dithiolan-2-yl)cyclobutan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)cyclobutan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)cyclobutan-1-one is O=C1CCC1C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)cyclobutan-1-one?
The InChIKey is WFLSDQZORONINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c8-6-2-1-5(6)7-9-3-4-10-7/h5,7H,1-4H2.
What are the key properties of 2-(1,3-dithiolan-2-yl)cyclobutan-1-one?
2-(1,3-dithiolan-2-yl)cyclobutan-1-one has a molecular weight of 174.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)cyclobutan-1-one is sourced from PubChem (CID 134937197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).