methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate

C8H12O4S — CID 175596885

IUPACmethyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
SMILESCOC(=O)CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C8H12O4S/c1-6-3-4-13(10,11)7(6)5-8(9)12-2/h3,7H,4-5H2,1-2H3
InChIKeyGMEVSSBCAREZLR-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.29
Rot. Bonds2

About methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate

methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate (PubChem CID 175596885) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
PubChem CID175596885
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
SMILESCOC(=O)CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C8H12O4S/c1-6-3-4-13(10,11)7(6)5-8(9)12-2/h3,7H,4-5H2,1-2H3
InChIKeyGMEVSSBCAREZLR-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate (CID 175596885) is methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate is COC(=O)CC1C(C)=CCS1(=O)=O.
What is the InChIKey of methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The InChIKey is GMEVSSBCAREZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-6-3-4-13(10,11)7(6)5-8(9)12-2/h3,7H,4-5H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate has a molecular weight of 204.25 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 methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate is sourced from PubChem (CID 175596885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).