1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one

C11H20O4S — CID 103024539

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-11(2,15-3)6-4-10(12)9-5-7-16(13,14)8-9/h9H,4-8H2,1-3H3
InChIKeyCIJSWHKWTCJEEE-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.20
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one

1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024539) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024539
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-11(2,15-3)6-4-10(12)9-5-7-16(13,14)8-9/h9H,4-8H2,1-3H3
InChIKeyCIJSWHKWTCJEEE-UHFFFAOYSA-N
XLogP1.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-4-methyl-1-(3-methylcyclohexyl)pentan-1-one
CID 103035308
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024464
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanone
CID 115336272
N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
CID 115337478
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 79652406
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate
CID 43624453
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
methyl 3-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78958859
tert-butyl N-[(2R)-2-cyclopropyl-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]carbamate
CID 95776005
1-cycloheptyl-3-methoxy-3-methylbutan-1-one
CID 103023457
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one (CID 103024539) is 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is CIJSWHKWTCJEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-11(2,15-3)6-4-10(12)9-5-7-16(13,14)8-9/h9H,4-8H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one?
1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 248.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).