ethane;methyl 4-oxothiane-3-carboxylate

C9H16O3S — CID 171526668

IUPACethane;methyl 4-oxothiane-3-carboxylate
SMILESCC.COC(=O)C1CSCCC1=O
InChIInChI=1S/C7H10O3S.C2H6/c1-10-7(9)5-4-11-3-2-6(5)8;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyQNQODXLQZBBVSV-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.51
Rot. Bonds1

About ethane;methyl 4-oxothiane-3-carboxylate

ethane;methyl 4-oxothiane-3-carboxylate (PubChem CID 171526668) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethane;methyl 4-oxothiane-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-oxothiane-3-carboxylate
PubChem CID171526668
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethane;methyl 4-oxothiane-3-carboxylate
SMILESCC.COC(=O)C1CSCCC1=O
InChIInChI=1S/C7H10O3S.C2H6/c1-10-7(9)5-4-11-3-2-6(5)8;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyQNQODXLQZBBVSV-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-oxothiane-3-carboxylate
CID 10374916
1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Methyl 3-methyl-4-oxothiane-3-carboxylate
CID 290023
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate 1,1-dioxide
CID 3271552
Methyl 1,4-dioxothiane-3-carboxylate
CID 13253174
Ethyl 3-oxo-2-[(pentylsulfanyl)methyl]butanoate
CID 138376865
Methyl 3-fluoro-4-oxothiane-3-carboxylate
CID 105445777
Methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105475529
Methyl 5-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 14666559

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-oxothiane-3-carboxylate?
The IUPAC name of ethane;methyl 4-oxothiane-3-carboxylate (CID 171526668) is ethane;methyl 4-oxothiane-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-oxothiane-3-carboxylate?
The canonical SMILES for ethane;methyl 4-oxothiane-3-carboxylate is CC.COC(=O)C1CSCCC1=O.
What is the InChIKey of ethane;methyl 4-oxothiane-3-carboxylate?
The InChIKey is QNQODXLQZBBVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S.C2H6/c1-10-7(9)5-4-11-3-2-6(5)8;1-2/h5H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-oxothiane-3-carboxylate?
ethane;methyl 4-oxothiane-3-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-oxothiane-3-carboxylate is sourced from PubChem (CID 171526668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).