2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one

C9H16O3S — CID 20712562

IUPAC2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one
SMILESCC(C)C(=O)C1(C)CCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-7(2)8(10)9(3)5-4-6-13(9,11)12/h7H,4-6H2,1-3H3
InChIKeyRUKGMKYBLPNNBH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.18
Rot. Bonds2

About 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one

2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one (PubChem CID 20712562) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one
PubChem CID20712562
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one
SMILESCC(C)C(=O)C1(C)CCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-7(2)8(10)9(3)5-4-6-13(9,11)12/h7H,4-6H2,1-3H3
InChIKeyRUKGMKYBLPNNBH-UHFFFAOYSA-N
XLogP1.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one (CID 20712562) is 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one is CC(C)C(=O)C1(C)CCCS1(=O)=O.
What is the InChIKey of 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one?
The InChIKey is RUKGMKYBLPNNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)8(10)9(3)5-4-6-13(9,11)12/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one?
2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one has a molecular weight of 204.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,1-dioxothiolan-2-yl)propan-1-one is sourced from PubChem (CID 20712562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).