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

C7H12O4S — CID 7116288

IUPACmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyRYJMVDYQGFCLIW-ZCFIWIBFSA-N
MW192.24 g/mol
LogP-0.02
Rot. Bonds2

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

methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 7116288) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID7116288
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namemethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyRYJMVDYQGFCLIW-ZCFIWIBFSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.02
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-dioxothiolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 7116288) is methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is COC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is RYJMVDYQGFCLIW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O4S/c1-11-7(8)4-6-2-3-12(9,10)5-6/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 192.24 g/mol, XLogP of -0.02, 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-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 7116288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).