(1,1-dioxothian-4-yl) 2-methylbutanoate

C10H18O4S — CID 166570819

IUPAC(1,1-dioxothian-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O4S/c1-3-8(2)10(11)14-9-4-6-15(12,13)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyHXBOFSDQTVGUAX-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.15
Rot. Bonds3

About (1,1-dioxothian-4-yl) 2-methylbutanoate

(1,1-dioxothian-4-yl) 2-methylbutanoate (PubChem CID 166570819) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl) 2-methylbutanoate
PubChem CID166570819
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(1,1-dioxothian-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O4S/c1-3-8(2)10(11)14-9-4-6-15(12,13)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyHXBOFSDQTVGUAX-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 166570820
piperidin-4-yl 2-methylbutanoate
CID 18987401
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
(5-hydroxyoxolan-3-yl) 2-methylbutanoate
CID 59372752
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
cyclobutyl 2,3-dimethylpentanoate
CID 174713613
ethyl 2-(1,1-dioxothian-4-yl)oxyacetate
CID 166884865

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl) 2-methylbutanoate?
The IUPAC name of (1,1-dioxothian-4-yl) 2-methylbutanoate (CID 166570819) is (1,1-dioxothian-4-yl) 2-methylbutanoate.
What is the SMILES notation for (1,1-dioxothian-4-yl) 2-methylbutanoate?
The canonical SMILES for (1,1-dioxothian-4-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxothian-4-yl) 2-methylbutanoate?
The InChIKey is HXBOFSDQTVGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-3-8(2)10(11)14-9-4-6-15(12,13)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of (1,1-dioxothian-4-yl) 2-methylbutanoate?
(1,1-dioxothian-4-yl) 2-methylbutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl) 2-methylbutanoate is sourced from PubChem (CID 166570819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).