3-butyl-4,4-dioxo-1,4-oxathian-2-one

C8H14O4S — CID 67879602

IUPAC3-butyl-4,4-dioxo-1,4-oxathian-2-one
SMILESCCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-2-3-4-7-8(9)12-5-6-13(7,10)11/h7H,2-6H2,1H3
InChIKeyWVRRCPSLYKUCBF-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.52
Rot. Bonds3

About 3-butyl-4,4-dioxo-1,4-oxathian-2-one

3-butyl-4,4-dioxo-1,4-oxathian-2-one (PubChem CID 67879602) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-butyl-4,4-dioxo-1,4-oxathian-2-one.

Molecular Properties

Compound Name3-butyl-4,4-dioxo-1,4-oxathian-2-one
PubChem CID67879602
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-butyl-4,4-dioxo-1,4-oxathian-2-one
SMILESCCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C8H14O4S/c1-2-3-4-7-8(9)12-5-6-13(7,10)11/h7H,2-6H2,1H3
InChIKeyWVRRCPSLYKUCBF-UHFFFAOYSA-N
XLogP0.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methyl-1,1,3-trioxo-1lambda6-thiane-2-carboxylate
CID 155820508
Ethyl 6-(trifluoromethylsulfonyl)hexanoate
CID 124302938
Diethyl 1,1-dioxothiolane-2,5-dicarboxylate
CID 12379700
dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate
CID 66591617
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
diethyl (2S,5R)-1,1-dioxothiolane-2,5-dicarboxylate
CID 12379701
Methyl 1,1-dioxothiane-2-carboxylate
CID 17925326
Ethyl 2-methylsulfonyloctanoate
CID 21802549
Ethyl 2-methylsulfonylhexanoate
CID 21802550
Ethyl 6-(chlorosulfonyl)hexanoate
CID 22492402
Sodium 6-ethoxy-6-oxo-1-hexanesulfonate
CID 23703551

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-dioxo-1,4-oxathian-2-one?
The IUPAC name of 3-butyl-4,4-dioxo-1,4-oxathian-2-one (CID 67879602) is 3-butyl-4,4-dioxo-1,4-oxathian-2-one.
What is the SMILES notation for 3-butyl-4,4-dioxo-1,4-oxathian-2-one?
The canonical SMILES for 3-butyl-4,4-dioxo-1,4-oxathian-2-one is CCCCC1C(=O)OCCS1(=O)=O.
What is the InChIKey of 3-butyl-4,4-dioxo-1,4-oxathian-2-one?
The InChIKey is WVRRCPSLYKUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-3-4-7-8(9)12-5-6-13(7,10)11/h7H,2-6H2,1H3.
What are the key properties of 3-butyl-4,4-dioxo-1,4-oxathian-2-one?
3-butyl-4,4-dioxo-1,4-oxathian-2-one has a molecular weight of 206.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,4-dioxo-1,4-oxathian-2-one is sourced from PubChem (CID 67879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).