4-ethyl-1,3-dithiolan-2-one

C5H8OS2 — CID 14272908

IUPAC4-ethyl-1,3-dithiolan-2-one
SMILESCCC1CSC(=O)S1
InChIInChI=1S/C5H8OS2/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3
InChIKeyLGWWCMYOOVPLER-UHFFFAOYSA-N
MW148.25 g/mol
LogP2.37
Rot. Bonds1

About 4-ethyl-1,3-dithiolan-2-one

4-ethyl-1,3-dithiolan-2-one (PubChem CID 14272908) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is 4-ethyl-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4-ethyl-1,3-dithiolan-2-one
PubChem CID14272908
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Name4-ethyl-1,3-dithiolan-2-one
SMILESCCC1CSC(=O)S1
InChIInChI=1S/C5H8OS2/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3
InChIKeyLGWWCMYOOVPLER-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithiolane, 4-methyl-
CID 39655
4,5-Dimethyl-1,3-dithiolane
CID 524177
4-Methyl-1,3-dithiolan-2-one
CID 190238
Bis(propylsulfanyl)methanone
CID 536266
4,5-Dimethyl-1,3-dithiolan-2-one
CID 375372
(4R)-4-methyl-1,3-dithiolane
CID 637772
4-Ethyl-4,5-difluoro-1,3-dithiolan-2-one
CID 59128169
4-Fluoro-5-methyl-1,3-dithiolan-2-one
CID 59128174
4,5-Difluoro-4-methyl-1,3-dithiolan-2-one
CID 59128175
Bis(propan-2-ylsulfanyl)methanone
CID 536497
(4R,5R)-4,5-dimethyl-1,3-dithiolane
CID 135251680
2,2-Dimethyl-1,3-dithiolan-4-one
CID 129746270

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dithiolan-2-one?
The IUPAC name of 4-ethyl-1,3-dithiolan-2-one (CID 14272908) is 4-ethyl-1,3-dithiolan-2-one.
What is the SMILES notation for 4-ethyl-1,3-dithiolan-2-one?
The canonical SMILES for 4-ethyl-1,3-dithiolan-2-one is CCC1CSC(=O)S1.
What is the InChIKey of 4-ethyl-1,3-dithiolan-2-one?
The InChIKey is LGWWCMYOOVPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3.
What are the key properties of 4-ethyl-1,3-dithiolan-2-one?
4-ethyl-1,3-dithiolan-2-one has a molecular weight of 148.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dithiolan-2-one is sourced from PubChem (CID 14272908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).