2,2-dioxo-4-propyloxathiolan-5-one

C6H10O4S — CID 21329605

IUPAC2,2-dioxo-4-propyloxathiolan-5-one
SMILESCCCC1CS(=O)(=O)OC1=O
InChIInChI=1S/C6H10O4S/c1-2-3-5-4-11(8,9)10-6(5)7/h5H,2-4H2,1H3
InChIKeyBQHJOBXSQLYZAR-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.29
Rot. Bonds2

About 2,2-dioxo-4-propyloxathiolan-5-one

2,2-dioxo-4-propyloxathiolan-5-one (PubChem CID 21329605) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2,2-dioxo-4-propyloxathiolan-5-one.

Molecular Properties

Compound Name2,2-dioxo-4-propyloxathiolan-5-one
PubChem CID21329605
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2,2-dioxo-4-propyloxathiolan-5-one
SMILESCCCC1CS(=O)(=O)OC1=O
InChIInChI=1S/C6H10O4S/c1-2-3-5-4-11(8,9)10-6(5)7/h5H,2-4H2,1H3
InChIKeyBQHJOBXSQLYZAR-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dioxo-4-propyloxathiolan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Fluoropropylsulfonyl 4-methylpentanoate
CID 174660150
5-Hydroxy-4-methyl-5-oxopentane-1-sulfinate
CID 21242233
4-Ethyl-2,2-dioxooxathiolan-5-one
CID 21329610
3,4-Dimethyl-1,2-oxathiolane-5-one-2,2-dioxide
CID 21329611
Methyl 2-methyl-1,1-dioxothiolane-2-carboxylate
CID 53742390
2-(Chlorosulfonylmethyl)-4-methylpentanoic acid
CID 57096895
3-Sulfonatopentanoate
CID 57669338
4-Methyl-1,2-oxathiolane-5-one-2,2-dioxide 4-isobutyl-1,2-oxathiolane-5-one-2,2-dioxide
CID 86736237
4-Ethyl-3-methyl-2,2-dioxooxathiolan-5-one
CID 89441823
3,4-Dimethyl-2-oxooxathiolan-5-one
CID 89672172
Methyl 4-methoxysulfonyl-2-methylpentanoate
CID 89806141
(4R)-5-chlorosulfonyl-4-methylpentanoic acid
CID 122479913

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-4-propyloxathiolan-5-one?
The IUPAC name of 2,2-dioxo-4-propyloxathiolan-5-one (CID 21329605) is 2,2-dioxo-4-propyloxathiolan-5-one.
What is the SMILES notation for 2,2-dioxo-4-propyloxathiolan-5-one?
The canonical SMILES for 2,2-dioxo-4-propyloxathiolan-5-one is CCCC1CS(=O)(=O)OC1=O.
What is the InChIKey of 2,2-dioxo-4-propyloxathiolan-5-one?
The InChIKey is BQHJOBXSQLYZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-2-3-5-4-11(8,9)10-6(5)7/h5H,2-4H2,1H3.
What are the key properties of 2,2-dioxo-4-propyloxathiolan-5-one?
2,2-dioxo-4-propyloxathiolan-5-one has a molecular weight of 178.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-4-propyloxathiolan-5-one is sourced from PubChem (CID 21329605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).