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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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).