ethyl 1,1-dioxothiazinane-3-carboxylate

C7H13NO4S — CID 130150254

IUPACethyl 1,1-dioxothiazinane-3-carboxylate
SMILESCCOC(=O)C1CCCS(=O)(=O)N1
InChIInChI=1S/C7H13NO4S/c1-2-12-7(9)6-4-3-5-13(10,11)8-6/h6,8H,2-5H2,1H3
InChIKeyBZMCWPYWPKLNAY-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.37
Rot. Bonds2

About ethyl 1,1-dioxothiazinane-3-carboxylate

ethyl 1,1-dioxothiazinane-3-carboxylate (PubChem CID 130150254) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is ethyl 1,1-dioxothiazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxothiazinane-3-carboxylate
PubChem CID130150254
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Nameethyl 1,1-dioxothiazinane-3-carboxylate
SMILESCCOC(=O)C1CCCS(=O)(=O)N1
InChIInChI=1S/C7H13NO4S/c1-2-12-7(9)6-4-3-5-13(10,11)8-6/h6,8H,2-5H2,1H3
InChIKeyBZMCWPYWPKLNAY-UHFFFAOYSA-N
XLogP-0.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxothiazinane-3-carboxylate?
The IUPAC name of ethyl 1,1-dioxothiazinane-3-carboxylate (CID 130150254) is ethyl 1,1-dioxothiazinane-3-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxothiazinane-3-carboxylate?
The canonical SMILES for ethyl 1,1-dioxothiazinane-3-carboxylate is CCOC(=O)C1CCCS(=O)(=O)N1.
What is the InChIKey of ethyl 1,1-dioxothiazinane-3-carboxylate?
The InChIKey is BZMCWPYWPKLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-2-12-7(9)6-4-3-5-13(10,11)8-6/h6,8H,2-5H2,1H3.
What are the key properties of ethyl 1,1-dioxothiazinane-3-carboxylate?
ethyl 1,1-dioxothiazinane-3-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxothiazinane-3-carboxylate is sourced from PubChem (CID 130150254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).