ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate

C11H18O3S2 — CID 115388390

IUPACethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1SCCSC1C
InChIInChI=1S/C11H18O3S2/c1-3-14-10(13)5-4-9(12)11-8(2)15-6-7-16-11/h8,11H,3-7H2,1-2H3
InChIKeyFKYXZBQBBBSLHU-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate

ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate (PubChem CID 115388390) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate
PubChem CID115388390
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Nameethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1SCCSC1C
InChIInChI=1S/C11H18O3S2/c1-3-14-10(13)5-4-9(12)11-8(2)15-6-7-16-11/h8,11H,3-7H2,1-2H3
InChIKeyFKYXZBQBBBSLHU-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate (CID 115388390) is ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1SCCSC1C.
What is the InChIKey of ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate?
The InChIKey is FKYXZBQBBBSLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-3-14-10(13)5-4-9(12)11-8(2)15-6-7-16-11/h8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate?
ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate has a molecular weight of 262.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate is sourced from PubChem (CID 115388390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).