(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one

C7H12O3S — CID 94034660

IUPAC(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one
SMILESC[C@@H]1CC(=O)C[C@H](C)S1(=O)=O
InChIInChI=1S/C7H12O3S/c1-5-3-7(8)4-6(2)11(5,9)10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyCDMBIRSYFONEKJ-OLQVQODUSA-N
MW176.24 g/mol
LogP0.54
Rot. Bonds

About (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one

(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one (PubChem CID 94034660) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one
PubChem CID94034660
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one
SMILESC[C@@H]1CC(=O)C[C@H](C)S1(=O)=O
InChIInChI=1S/C7H12O3S/c1-5-3-7(8)4-6(2)11(5,9)10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyCDMBIRSYFONEKJ-OLQVQODUSA-N
XLogP0.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one?
The IUPAC name of (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one (CID 94034660) is (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one?
The canonical SMILES for (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one is C[C@@H]1CC(=O)C[C@H](C)S1(=O)=O.
What is the InChIKey of (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one?
The InChIKey is CDMBIRSYFONEKJ-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5-3-7(8)4-6(2)11(5,9)10/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one?
(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one has a molecular weight of 176.24 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one is sourced from PubChem (CID 94034660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).