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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Related Compounds

Tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
CID 134855381
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
Methyl 2-methylene-3-(trans-5-methyl-3-sulfolen-2-yl)-propionate
CID 129804509
2-(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetic acid
CID 129925154
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate
CID 135064367
Methyl 3-(cyclopenten-1-yl)-2-methylsulfonylpropanoate
CID 71440271
methyl (E)-2-methylsulfonyl-4-propylhept-4-enoate
CID 90474645
Methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate
CID 101287908
Ethyl 1-ethylsulfonylcyclopent-3-ene-1-carboxylate
CID 89484455
Ethyl 2-tert-butylsulfonylhex-5-enoate
CID 141461280
Ethyl 2-tert-butylsulfonyloct-5-enoate
CID 141461284

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).