methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate

C7H11NO5S — CID 138039764

IUPACmethyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)CC(=O)N1
InChIInChI=1S/C7H11NO5S/c1-13-7(10)5-2-3-14(11,12)4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)
InChIKeyQBPKDNBDRJIINB-UHFFFAOYSA-N
MW221.23 g/mol
LogP-1.54
Rot. Bonds1

About methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate

methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate (PubChem CID 138039764) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate
PubChem CID138039764
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Namemethyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)CC(=O)N1
InChIInChI=1S/C7H11NO5S/c1-13-7(10)5-2-3-14(11,12)4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)
InChIKeyQBPKDNBDRJIINB-UHFFFAOYSA-N
XLogP-1.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate?
The IUPAC name of methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate (CID 138039764) is methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate.
What is the SMILES notation for methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate?
The canonical SMILES for methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate is COC(=O)C1CCS(=O)(=O)CC(=O)N1.
What is the InChIKey of methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate?
The InChIKey is QBPKDNBDRJIINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-13-7(10)5-2-3-14(11,12)4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate?
methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate has a molecular weight of 221.23 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate is sourced from PubChem (CID 138039764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).