methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate

C11H19NO4S — CID 103251422

IUPACmethyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(11(13)16-2)5-6-12-10-4-3-7-17(14,15)8-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyGAKRLKMKZFVISE-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.27
Rot. Bonds4

About methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate

methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate (PubChem CID 103251422) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
PubChem CID103251422
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(11(13)16-2)5-6-12-10-4-3-7-17(14,15)8-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyGAKRLKMKZFVISE-UHFFFAOYSA-N
XLogP0.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-[(3-methylcyclopentyl)amino]but-2-enoate
CID 103266901
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
4-[(1,1-dioxothian-4-yl)amino]-2-methylbut-2-enoic acid
CID 103239250
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
CID 114472310
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
N-cyclohexyl-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63921753
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
CID 77074412
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate (CID 103251422) is methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate?
The InChIKey is GAKRLKMKZFVISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-9(11(13)16-2)5-6-12-10-4-3-7-17(14,15)8-10/h5,10,12H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate?
methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate has a molecular weight of 261.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103251422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).