ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate

C12H23NO4S — CID 54981449

IUPACethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO4S/c1-4-17-11(14)12(13-9-10(2)3)5-7-18(15,16)8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyVXSUOURWTUKFDS-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.74
Rot. Bonds5

About ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate

ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate (PubChem CID 54981449) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
PubChem CID54981449
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nameethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO4S/c1-4-17-11(14)12(13-9-10(2)3)5-7-18(15,16)8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyVXSUOURWTUKFDS-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate (CID 54981449) is ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate is CCOC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The InChIKey is VXSUOURWTUKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-17-11(14)12(13-9-10(2)3)5-7-18(15,16)8-6-12/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 54981449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).