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

C9H18O4S — CID 67879601

IUPAC3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane
SMILESC.CCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C8H14O4S.CH4/c1-2-3-4-7-8(9)12-5-6-13(7,10)11;/h7H,2-6H2,1H3;1H4
InChIKeyVVJFQCXSNKBLPL-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds3

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

3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane (PubChem CID 67879601) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane.

Molecular Properties

Compound Name3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane
PubChem CID67879601
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane
SMILESC.CCCCC1C(=O)OCCS1(=O)=O
InChIInChI=1S/C8H14O4S.CH4/c1-2-3-4-7-8(9)12-5-6-13(7,10)11;/h7H,2-6H2,1H3;1H4
InChIKeyVVJFQCXSNKBLPL-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-(trifluoromethylsulfonyl)hexanoate
CID 124302938
Diethyl 1,1-dioxothiolane-2,5-dicarboxylate
CID 12379700
diethyl (2S,5R)-1,1-dioxothiolane-2,5-dicarboxylate
CID 12379701
dimethyl (2R,6S)-1,1-dioxothiane-2,6-dicarboxylate
CID 66591617
Diethyl 2-acetylsulfanylhexanedioate
CID 15485390
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
Methyl 1,1-dioxothiane-2-carboxylate
CID 17925326
Ethyl 2-[(3-methoxy-3-oxopropyl)sulfanyl]hexanoate
CID 20472470
Ethyl 2-methylsulfonyloctanoate
CID 21802549
Ethyl 2-methylsulfonylhexanoate
CID 21802550
Ethyl 2-propylsulfonyldodecanoate
CID 54222901

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane?
The IUPAC name of 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane (CID 67879601) is 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane.
What is the SMILES notation for 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane?
The canonical SMILES for 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane is C.CCCCC1C(=O)OCCS1(=O)=O.
What is the InChIKey of 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane?
The InChIKey is VVJFQCXSNKBLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S.CH4/c1-2-3-4-7-8(9)12-5-6-13(7,10)11;/h7H,2-6H2,1H3;1H4.
What are the key properties of 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane?
3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane has a molecular weight of 222.31 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 3-butyl-4,4-dioxo-1,4-oxathian-2-one;methane is sourced from PubChem (CID 67879601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).