methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate

C6H10O3S2 — CID 10397745

IUPACmethyl 3,3-bis(methylsulfanyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(SC)SC
InChIInChI=1S/C6H10O3S2/c1-9-5(8)4(7)6(10-2)11-3/h6H,1-3H3
InChIKeyLWYCPROAODWJOQ-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.78
Rot. Bonds4

About methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate

methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate (PubChem CID 10397745) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(methylsulfanyl)-2-oxopropanoate
PubChem CID10397745
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Namemethyl 3,3-bis(methylsulfanyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(SC)SC
InChIInChI=1S/C6H10O3S2/c1-9-5(8)4(7)6(10-2)11-3/h6H,1-3H3
InChIKeyLWYCPROAODWJOQ-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-1,1-bis(methylsulfanyl)propan-2-one
CID 10329941
Methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 101226946
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383
(3-Ethoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443385
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
Methyl 4-methylsulfanyl-2-oxobutanoate
CID 13682361
2-Methylsulfanylethyl 2-oxopropanoate
CID 20705848
Ethyl 3-(methylsulfanyl)-2-oxopropanoate
CID 58843673
Methyl 4-[ethoxy(methylsulfanyl)methyl]sulfanyl-2-oxobutanoate
CID 88075594
(1-Methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate
CID 174503918

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate?
The IUPAC name of methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate (CID 10397745) is methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate?
The canonical SMILES for methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate is COC(=O)C(=O)C(SC)SC.
What is the InChIKey of methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate?
The InChIKey is LWYCPROAODWJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S2/c1-9-5(8)4(7)6(10-2)11-3/h6H,1-3H3.
What are the key properties of methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate?
methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate has a molecular weight of 194.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(methylsulfanyl)-2-oxopropanoate is sourced from PubChem (CID 10397745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).