ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate

C10H19NO3S — CID 103265743

IUPACethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(C)S(C)=O)C(=O)OCC
InChIInChI=1S/C10H19NO3S/c1-5-14-10(12)8(2)6-11-7-9(3)15(4)13/h9,11H,2,5-7H2,1,3-4H3
InChIKeyJLVQKWXMKBSQSG-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.46
Rot. Bonds7

About ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate

ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate (PubChem CID 103265743) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
PubChem CID103265743
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(C)S(C)=O)C(=O)OCC
InChIInChI=1S/C10H19NO3S/c1-5-14-10(12)8(2)6-11-7-9(3)15(4)13/h9,11H,2,5-7H2,1,3-4H3
InChIKeyJLVQKWXMKBSQSG-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethyl 2-[(2,2-dicyclopropylethylamino)methyl]prop-2-enoate
CID 103254926
ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
CID 103265700
ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
CID 103244790
ethyl 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]prop-2-enoate
CID 103262400
ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
ethyl 2-[[(4-ethylphenyl)methylamino]methyl]prop-2-enoate
CID 106900203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate (CID 103265743) is ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate is C=C(CNCC(C)S(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate?
The InChIKey is JLVQKWXMKBSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-5-14-10(12)8(2)6-11-7-9(3)15(4)13/h9,11H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate?
ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate has a molecular weight of 233.33 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103265743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).