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

C8H12O3S2 — CID 11736150

IUPACmethyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1(C)SCCS1
InChIInChI=1S/C8H12O3S2/c1-8(12-3-4-13-8)5-6(9)7(10)11-2/h3-5H2,1-2H3
InChIKeyNZDQQEGVJLFXNB-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.31
Rot. Bonds3

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

methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate (PubChem CID 11736150) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
PubChem CID11736150
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Namemethyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1(C)SCCS1
InChIInChI=1S/C8H12O3S2/c1-8(12-3-4-13-8)5-6(9)7(10)11-2/h3-5H2,1-2H3
InChIKeyNZDQQEGVJLFXNB-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.31
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

Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
Methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 101226946
Ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 46177382
Ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate
CID 14111947
Ethyl 2-(2-acetyl-1,3-dithiolan-2-yl)acetate
CID 15732774
Methyl 2-(2-methyl-1,3-dithiolan-2-yl)-2-oxoacetate
CID 24751383
Ethyl 2-oxo-2-(thiolan-2-yl)acetate
CID 44558402
2-Butanoyl-1,3-oxathiolan-5-one
CID 141797323

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate (CID 11736150) is methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate is COC(=O)C(=O)CC1(C)SCCS1.
What is the InChIKey of methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate?
The InChIKey is NZDQQEGVJLFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-8(12-3-4-13-8)5-6(9)7(10)11-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate?
methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate has a molecular weight of 220.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate is sourced from PubChem (CID 11736150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).