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

C11H21NO4S — CID 54981448

IUPACmethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-9(2)8-12-11(10(13)16-3)4-6-17(14,15)7-5-11/h9,12H,4-8H2,1-3H3
InChIKeyUBWYRPNVQZTCIH-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.35
Rot. Bonds4

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

methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate (PubChem CID 54981448) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
PubChem CID54981448
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-9(2)8-12-11(10(13)16-3)4-6-17(14,15)7-5-11/h9,12H,4-8H2,1-3H3
InChIKeyUBWYRPNVQZTCIH-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate (CID 54981448) is methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(NCC(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
The InChIKey is UBWYRPNVQZTCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-9(2)8-12-11(10(13)16-3)4-6-17(14,15)7-5-11/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate?
methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropylamino)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 54981448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).