methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate

C7H10O4S2 — CID 139090540

IUPACmethyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)SCC[S@@]1=O
InChIInChI=1S/C7H10O4S2/c1-5(8)7(6(9)11-2)12-3-4-13(7)10/h3-4H2,1-2H3/t7-,13-/m0/s1
InChIKeyLKDKQQJRVRNASK-CPFSXVBKSA-N
MW222.29 g/mol
LogP-0.06
Rot. Bonds2

About methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate

methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate (PubChem CID 139090540) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate
PubChem CID139090540
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Namemethyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)SCC[S@@]1=O
InChIInChI=1S/C7H10O4S2/c1-5(8)7(6(9)11-2)12-3-4-13(7)10/h3-4H2,1-2H3/t7-,13-/m0/s1
InChIKeyLKDKQQJRVRNASK-CPFSXVBKSA-N
XLogP-0.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate?
The IUPAC name of methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate (CID 139090540) is methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate is COC(=O)[C@@]1(C(C)=O)SCC[S@@]1=O.
What is the InChIKey of methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate?
The InChIKey is LKDKQQJRVRNASK-CPFSXVBKSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-5(8)7(6(9)11-2)12-3-4-13(7)10/h3-4H2,1-2H3/t7-,13-/m0/s1.
What are the key properties of methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate?
methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate has a molecular weight of 222.29 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-acetyl-1-oxo-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 139090540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).