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

C6H8O4S — CID 89393968

IUPAC1,4-oxathian-3-yl 2-oxoacetate
SMILESO=CC(=O)OC1COCCS1
InChIInChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2
InChIKeyCZIASWVEGGAFIE-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.18
Rot. Bonds2

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

1,4-oxathian-3-yl 2-oxoacetate (PubChem CID 89393968) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 1,4-oxathian-3-yl 2-oxoacetate.

Molecular Properties

Compound Name1,4-oxathian-3-yl 2-oxoacetate
PubChem CID89393968
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name1,4-oxathian-3-yl 2-oxoacetate
SMILESO=CC(=O)OC1COCCS1
InChIInChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2
InChIKeyCZIASWVEGGAFIE-UHFFFAOYSA-N
XLogP-0.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-oxathian-3-yl 2-oxopropanoate
CID 89393964
[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638097
1,4-oxathian-3-yl benzoate
CID 122377399
1,4-oxathiocan-3-yl 2-bromoacetate
CID 59637927
(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
CID 58183594
1,4-oxathiane-3-carbaldehyde
CID 174418823
3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
CID 89163439
1,3-oxathiolan-5-yl 2-oxoacetate
CID 89393967
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
3-ethenyl-1,4-oxathiane
CID 57084995
1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
CID 158585532
1,4-oxathiepane-6-carboxylic acid
CID 117274231

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-3-yl 2-oxoacetate?
The IUPAC name of 1,4-oxathian-3-yl 2-oxoacetate (CID 89393968) is 1,4-oxathian-3-yl 2-oxoacetate.
What is the SMILES notation for 1,4-oxathian-3-yl 2-oxoacetate?
The canonical SMILES for 1,4-oxathian-3-yl 2-oxoacetate is O=CC(=O)OC1COCCS1.
What is the InChIKey of 1,4-oxathian-3-yl 2-oxoacetate?
The InChIKey is CZIASWVEGGAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c7-3-5(8)10-6-4-9-1-2-11-6/h3,6H,1-2,4H2.
What are the key properties of 1,4-oxathian-3-yl 2-oxoacetate?
1,4-oxathian-3-yl 2-oxoacetate has a molecular weight of 176.19 g/mol, XLogP of -0.18, 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-oxoacetate is sourced from PubChem (CID 89393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).