1,4-oxathian-3-yl 2-oxopropanoate

C7H10O4S — CID 89393964

IUPAC1,4-oxathian-3-yl 2-oxopropanoate
SMILESCC(=O)C(=O)OC1COCCS1
InChIInChI=1S/C7H10O4S/c1-5(8)7(9)11-6-4-10-2-3-12-6/h6H,2-4H2,1H3
InChIKeySJACHTYJIFEOKI-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.21
Rot. Bonds2

About 1,4-oxathian-3-yl 2-oxopropanoate

1,4-oxathian-3-yl 2-oxopropanoate (PubChem CID 89393964) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1,4-oxathian-3-yl 2-oxopropanoate.

Molecular Properties

Compound Name1,4-oxathian-3-yl 2-oxopropanoate
PubChem CID89393964
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name1,4-oxathian-3-yl 2-oxopropanoate
SMILESCC(=O)C(=O)OC1COCCS1
InChIInChI=1S/C7H10O4S/c1-5(8)7(9)11-6-4-10-2-3-12-6/h6H,2-4H2,1H3
InChIKeySJACHTYJIFEOKI-UHFFFAOYSA-N
XLogP0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,4-oxathian-3-yl 2-oxoacetate
CID 89393968
1,4-oxathian-3-yl benzoate
CID 122377399
1,4-oxathiocan-3-yl 2-bromoacetate
CID 59637927
[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638097
3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
CID 89163439
1,4-dithian-2-yl 2-methylprop-2-enoate
CID 59157299
(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
CID 58183594
1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 89314767
[(3S)-morpholin-3-yl] acetate
CID 174732554
S-(1,4-dithian-2-yl) 2-methylprop-2-enethioate;1,4-dithian-2-yl 2-methylprop-2-enoate;S-(1,4-dithian-2-yl) prop-2-enethioate;1,4-dithian-2-yl prop-2-enoate;S-(1,4-dithiepan-2-yl) prop-2-enethioate;1,4-dithiepan-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-3-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate;1,4-oxathian-3-yl prop-2-enoate;1,4-oxathiepan-2-yl 2-methylprop-2-enoate;1,4-oxathiepan-3-yl 2-methylprop-2-enoate;1,4-oxathiepan-2-yl prop-2-enoate;1,4-oxathiepan-3-yl prop-2-enoate;1,3-oxathiolan-5-yl 2-methylprop-2-enoate;1,3-oxathiolan-5-yl prop-2-enoate
CID 159978012
cyclopropane;oxan-4-yl acetate
CID 69401848
[(3S)-oxocan-3-yl] acetate
CID 92981900

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-3-yl 2-oxopropanoate?
The IUPAC name of 1,4-oxathian-3-yl 2-oxopropanoate (CID 89393964) is 1,4-oxathian-3-yl 2-oxopropanoate.
What is the SMILES notation for 1,4-oxathian-3-yl 2-oxopropanoate?
The canonical SMILES for 1,4-oxathian-3-yl 2-oxopropanoate is CC(=O)C(=O)OC1COCCS1.
What is the InChIKey of 1,4-oxathian-3-yl 2-oxopropanoate?
The InChIKey is SJACHTYJIFEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5(8)7(9)11-6-4-10-2-3-12-6/h6H,2-4H2,1H3.
What are the key properties of 1,4-oxathian-3-yl 2-oxopropanoate?
1,4-oxathian-3-yl 2-oxopropanoate has a molecular weight of 190.22 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-3-yl 2-oxopropanoate is sourced from PubChem (CID 89393964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).