2-methyl-1,1-dioxothian-4-one

C6H10O3S — CID 4918347

IUPAC2-methyl-1,1-dioxothian-4-one
SMILESCC1CC(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3
InChIKeyXNGXFTXOAUKHHQ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.15
Rot. Bonds

About 2-methyl-1,1-dioxothian-4-one

2-methyl-1,1-dioxothian-4-one (PubChem CID 4918347) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-1,1-dioxothian-4-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxothian-4-one
PubChem CID4918347
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methyl-1,1-dioxothian-4-one
SMILESCC1CC(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3
InChIKeyXNGXFTXOAUKHHQ-UHFFFAOYSA-N
XLogP0.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxothian-4-one?
The IUPAC name of 2-methyl-1,1-dioxothian-4-one (CID 4918347) is 2-methyl-1,1-dioxothian-4-one.
What is the SMILES notation for 2-methyl-1,1-dioxothian-4-one?
The canonical SMILES for 2-methyl-1,1-dioxothian-4-one is CC1CC(=O)CCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxothian-4-one?
The InChIKey is XNGXFTXOAUKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,1-dioxothian-4-one?
2-methyl-1,1-dioxothian-4-one has a molecular weight of 162.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxothian-4-one is sourced from PubChem (CID 4918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).