(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate

C12H22O4S — CID 165070592

IUPAC(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O4S/c1-5-11(2,3)10(13)16-12(4)6-8-17(14,15)9-7-12/h5-9H2,1-4H3
InChIKeyFGFMBEOTCVEBKG-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.93
Rot. Bonds3

About (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate

(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate (PubChem CID 165070592) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
PubChem CID165070592
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O4S/c1-5-11(2,3)10(13)16-12(4)6-8-17(14,15)9-7-12/h5-9H2,1-4H3
InChIKeyFGFMBEOTCVEBKG-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
CID 158051105
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 122606109
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate
CID 162159070

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate (CID 165070592) is (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCS(=O)(=O)CC1.
What is the InChIKey of (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate?
The InChIKey is FGFMBEOTCVEBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-5-11(2,3)10(13)16-12(4)6-8-17(14,15)9-7-12/h5-9H2,1-4H3.
What are the key properties of (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate?
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate has a molecular weight of 262.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165070592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).