1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone

C6H8O3S — CID 45086190

IUPAC1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone
SMILESCC(=O)C1=C(C)CS1(=O)=O
InChIInChI=1S/C6H8O3S/c1-4-3-10(8,9)6(4)5(2)7/h3H2,1-2H3
InChIKeyPLDPCURXQKEEGD-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.28
Rot. Bonds1

About 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone

1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone (PubChem CID 45086190) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone
PubChem CID45086190
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone
SMILESCC(=O)C1=C(C)CS1(=O)=O
InChIInChI=1S/C6H8O3S/c1-4-3-10(8,9)6(4)5(2)7/h3H2,1-2H3
InChIKeyPLDPCURXQKEEGD-UHFFFAOYSA-N
XLogP0.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone (CID 45086190) is 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone is CC(=O)C1=C(C)CS1(=O)=O.
What is the InChIKey of 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone?
The InChIKey is PLDPCURXQKEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-4-3-10(8,9)6(4)5(2)7/h3H2,1-2H3.
What are the key properties of 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone?
1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone has a molecular weight of 160.19 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone is sourced from PubChem (CID 45086190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).