methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate

C7H12O3S2 — CID 131847045

IUPACmethyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)SCC[S@@]1=O
InChIInChI=1S/C7H12O3S2/c1-7(5-6(8)10-2)11-3-4-12(7)9/h3-5H2,1-2H3/t7-,12+/m1/s1
InChIKeyIDAKHGWODNJUGA-KRTXAFLBSA-N
MW208.30 g/mol
LogP0.76
Rot. Bonds2

About methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate

methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate (PubChem CID 131847045) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate
PubChem CID131847045
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Namemethyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)SCC[S@@]1=O
InChIInChI=1S/C7H12O3S2/c1-7(5-6(8)10-2)11-3-4-12(7)9/h3-5H2,1-2H3/t7-,12+/m1/s1
InChIKeyIDAKHGWODNJUGA-KRTXAFLBSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate (CID 131847045) is methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate is COC(=O)C[C@]1(C)SCC[S@@]1=O.
What is the InChIKey of methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate?
The InChIKey is IDAKHGWODNJUGA-KRTXAFLBSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-7(5-6(8)10-2)11-3-4-12(7)9/h3-5H2,1-2H3/t7-,12+/m1/s1.
What are the key properties of methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate?
methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate has a molecular weight of 208.30 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]acetate is sourced from PubChem (CID 131847045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).