2-methoxy-4,4-dimethylthiolan-3-one

C7H12O2S — CID 70417327

IUPAC2-methoxy-4,4-dimethylthiolan-3-one
SMILESCOC1SCC(C)(C)C1=O
InChIInChI=1S/C7H12O2S/c1-7(2)4-10-6(9-3)5(7)8/h6H,4H2,1-3H3
InChIKeyAHUKUDHRAHATCY-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.30
Rot. Bonds1

About 2-methoxy-4,4-dimethylthiolan-3-one

2-methoxy-4,4-dimethylthiolan-3-one (PubChem CID 70417327) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-methoxy-4,4-dimethylthiolan-3-one.

Molecular Properties

Compound Name2-methoxy-4,4-dimethylthiolan-3-one
PubChem CID70417327
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-methoxy-4,4-dimethylthiolan-3-one
SMILESCOC1SCC(C)(C)C1=O
InChIInChI=1S/C7H12O2S/c1-7(2)4-10-6(9-3)5(7)8/h6H,4H2,1-3H3
InChIKeyAHUKUDHRAHATCY-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,4-dimethylthiolan-3-one?
The IUPAC name of 2-methoxy-4,4-dimethylthiolan-3-one (CID 70417327) is 2-methoxy-4,4-dimethylthiolan-3-one.
What is the SMILES notation for 2-methoxy-4,4-dimethylthiolan-3-one?
The canonical SMILES for 2-methoxy-4,4-dimethylthiolan-3-one is COC1SCC(C)(C)C1=O.
What is the InChIKey of 2-methoxy-4,4-dimethylthiolan-3-one?
The InChIKey is AHUKUDHRAHATCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-7(2)4-10-6(9-3)5(7)8/h6H,4H2,1-3H3.
What are the key properties of 2-methoxy-4,4-dimethylthiolan-3-one?
2-methoxy-4,4-dimethylthiolan-3-one has a molecular weight of 160.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,4-dimethylthiolan-3-one is sourced from PubChem (CID 70417327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).