(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate

C10H18O4S — CID 153448807

IUPAC(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-4-10(2,3)9(11)14-8-6-5-7-15(8,12)13/h8H,4-7H2,1-3H3
InChIKeyGUGVEJQJKUSMON-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.50
Rot. Bonds3

About (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate

(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate (PubChem CID 153448807) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
PubChem CID153448807
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCS1(=O)=O
InChIInChI=1S/C10H18O4S/c1-4-10(2,3)9(11)14-8-6-5-7-15(8,12)13/h8H,4-7H2,1-3H3
InChIKeyGUGVEJQJKUSMON-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thian-2-yl 2,2-dimethylbutanoate
CID 23554134
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
[2-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 159843651
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate (CID 153448807) is (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is GUGVEJQJKUSMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-10(2,3)9(11)14-8-6-5-7-15(8,12)13/h8H,4-7H2,1-3H3.
What are the key properties of (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate?
(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 153448807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).