methyl 2-acetyl-1,3-dithiolane-2-carboxylate

C7H10O3S2 — CID 24751245

IUPACmethyl 2-acetyl-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)C1(C(C)=O)SCCS1
InChIInChI=1S/C7H10O3S2/c1-5(8)7(6(9)10-2)11-3-4-12-7/h3-4H2,1-2H3
InChIKeyHLFLZKCHWDSMKE-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-acetyl-1,3-dithiolane-2-carboxylate

methyl 2-acetyl-1,3-dithiolane-2-carboxylate (PubChem CID 24751245) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is methyl 2-acetyl-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1,3-dithiolane-2-carboxylate
PubChem CID24751245
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Namemethyl 2-acetyl-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)C1(C(C)=O)SCCS1
InChIInChI=1S/C7H10O3S2/c1-5(8)7(6(9)10-2)11-3-4-12-7/h3-4H2,1-2H3
InChIKeyHLFLZKCHWDSMKE-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
CID 98424
2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
CID 102870
1,3-Dithiane-4-carboxylic acid, 2-methyl-5-oxo-, methyl ester
CID 547810
1,3-Dithiolane-2-acetic acid, 2-methyl-, methyl ester
CID 577263
Methyl 4-(methylsulfanyl)-3-oxobutanoate
CID 14946720
Ethyl 2-(1,3-dithiolan-2-yl)-3-oxobutanoate
CID 12398077
Methyl 2-(1,3-dithiolan-2-yl)-3-oxobutanoate
CID 12398078
Methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 101226946
4-Carbomethoxy-1,3-dithia-5-cyclohexanone
CID 129794047
methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate
CID 139090540
methyl (1R,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate
CID 139090541
Methyl 2-(methylsulfanyl)-3-oxobutanoate
CID 13396885

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1,3-dithiolane-2-carboxylate?
The IUPAC name of methyl 2-acetyl-1,3-dithiolane-2-carboxylate (CID 24751245) is methyl 2-acetyl-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1,3-dithiolane-2-carboxylate?
The canonical SMILES for methyl 2-acetyl-1,3-dithiolane-2-carboxylate is COC(=O)C1(C(C)=O)SCCS1.
What is the InChIKey of methyl 2-acetyl-1,3-dithiolane-2-carboxylate?
The InChIKey is HLFLZKCHWDSMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-5(8)7(6(9)10-2)11-3-4-12-7/h3-4H2,1-2H3.
What are the key properties of methyl 2-acetyl-1,3-dithiolane-2-carboxylate?
methyl 2-acetyl-1,3-dithiolane-2-carboxylate has a molecular weight of 206.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 24751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).