ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate

C11H21NO4S — CID 54981303

IUPACethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate
SMILESCCCNC1(C(=O)OCC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h12H,3-9H2,1-2H3
InChIKeyLFSKJZCGYKMSRB-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.50
Rot. Bonds5

About ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate

ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate (PubChem CID 54981303) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate
PubChem CID54981303
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate
SMILESCCCNC1(C(=O)OCC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h12H,3-9H2,1-2H3
InChIKeyLFSKJZCGYKMSRB-UHFFFAOYSA-N
XLogP0.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate (CID 54981303) is ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate is CCCNC1(C(=O)OCC)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate?
The InChIKey is LFSKJZCGYKMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-7-12-11(10(13)16-4-2)5-8-17(14,15)9-6-11/h12H,3-9H2,1-2H3.
What are the key properties of ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate?
ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-4-(propylamino)thiane-4-carboxylate is sourced from PubChem (CID 54981303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).