1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione

C7H10O4S — CID 102005301

IUPAC1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione
SMILESCC(=O)C(=O)[C@@]1(C)OCCS1=O
InChIInChI=1S/C7H10O4S/c1-5(8)6(9)7(2)11-3-4-12(7)10/h3-4H2,1-2H3/t7-,12?/m0/s1
InChIKeyDDIJNUYYFVMCQV-KAJCPDDVSA-N
MW190.22 g/mol
LogP-0.36
Rot. Bonds2

About 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione

1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione (PubChem CID 102005301) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione
PubChem CID102005301
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione
SMILESCC(=O)C(=O)[C@@]1(C)OCCS1=O
InChIInChI=1S/C7H10O4S/c1-5(8)6(9)7(2)11-3-4-12(7)10/h3-4H2,1-2H3/t7-,12?/m0/s1
InChIKeyDDIJNUYYFVMCQV-KAJCPDDVSA-N
XLogP-0.36
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 ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione?
The IUPAC name of 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione (CID 102005301) is 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione is CC(=O)C(=O)[C@@]1(C)OCCS1=O.
What is the InChIKey of 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione?
The InChIKey is DDIJNUYYFVMCQV-KAJCPDDVSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5(8)6(9)7(2)11-3-4-12(7)10/h3-4H2,1-2H3/t7-,12?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione?
1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione has a molecular weight of 190.22 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]propane-1,2-dione is sourced from PubChem (CID 102005301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).