1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate

C11H20O2S2 — CID 59848059

IUPAC1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CSCCS1
InChIInChI=1S/C11H20O2S2/c1-4-11(2,3)10(12)13-7-9-8-14-5-6-15-9/h9H,4-8H2,1-3H3
InChIKeyZSKXOFWJRXLSKP-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.81
Rot. Bonds4

About 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate

1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate (PubChem CID 59848059) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
PubChem CID59848059
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CSCCS1
InChIInChI=1S/C11H20O2S2/c1-4-11(2,3)10(12)13-7-9-8-14-5-6-15-9/h9H,4-8H2,1-3H3
InChIKeyZSKXOFWJRXLSKP-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638258
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
iodomethyl 2,2-dimethylbutanoate
CID 14459667
(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
CID 59476672
(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
CID 59779794
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 2,2-dimethylbutanoate
CID 139546786
ethyl 2,2-dimethylbutanoate
CID 20744002
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)butanamide
CID 104866324
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-methylpentanamide
CID 103833140
thian-2-yl 2,2-dimethylbutanoate
CID 23554134

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate (CID 59848059) is 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is ZSKXOFWJRXLSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-4-11(2,3)10(12)13-7-9-8-14-5-6-15-9/h9H,4-8H2,1-3H3.
What are the key properties of 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate?
1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 248.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59848059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).