methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate

C7H10O4S — CID 7116289

IUPACmethyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
SMILESCOC(=O)C[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h2-3,6H,4-5H2,1H3/t6-/m1/s1
InChIKeyIDNOEDBHBJKXPV-ZCFIWIBFSA-N
MW190.22 g/mol
LogP0.11
Rot. Bonds2

About methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate

methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate (PubChem CID 7116289) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
PubChem CID7116289
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namemethyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
SMILESCOC(=O)C[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h2-3,6H,4-5H2,1H3/t6-/m1/s1
InChIKeyIDNOEDBHBJKXPV-ZCFIWIBFSA-N
XLogP0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylcyclohexyl)acetamide
CID 21179639
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442192
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 40880552
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-phenylethyl)acetamide
CID 21179634
methyl 2-(4-acetyloxycyclopent-2-en-1-yl)acetate
CID 538040
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640637
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 50975572
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17422003
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
CID 55433548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate (CID 7116289) is methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate is COC(=O)C[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate?
The InChIKey is IDNOEDBHBJKXPV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h2-3,6H,4-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate?
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate has a molecular weight of 190.22 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate is sourced from PubChem (CID 7116289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).