methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate

C7H10O3S2 — CID 101226946

IUPACmethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1SCCS1
InChIInChI=1S/C7H10O3S2/c1-10-7(9)5(8)4-6-11-2-3-12-6/h6H,2-4H2,1H3
InChIKeyLABDAWZWYGQVQS-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.92
Rot. Bonds3

About methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate

methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate (PubChem CID 101226946) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
PubChem CID101226946
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Namemethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1SCCS1
InChIInChI=1S/C7H10O3S2/c1-10-7(9)5(8)4-6-11-2-3-12-6/h6H,2-4H2,1H3
InChIKeyLABDAWZWYGQVQS-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithiolane-2-acetic acid, 2-methyl-, methyl ester
CID 577263
Methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
CID 11736150
Methyl 4-methylsulfanyl-2-oxobutanoate
CID 13682361
Ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 46177382
Methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate
CID 10397745
Methyl 4-acetylsulfanyl-2-oxobutanoate
CID 15709724
Methyl 2-acetyl-1,3-dithiolane-2-carboxylate
CID 24751245
Methyl 2-(2-methyl-1,3-dithiolan-2-yl)-2-oxoacetate
CID 24751383
2-Butanoyl-1,3-oxathiolan-5-one
CID 141797323

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The IUPAC name of methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate (CID 101226946) is methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate is COC(=O)C(=O)CC1SCCS1.
What is the InChIKey of methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The InChIKey is LABDAWZWYGQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-10-7(9)5(8)4-6-11-2-3-12-6/h6H,2-4H2,1H3.
What are the key properties of methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate has a molecular weight of 206.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate is sourced from PubChem (CID 101226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).