2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate

C10H18NO4S+ — CID 155649878

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11/h1,3-8H2,2H3/p+1
InChIKeySICOBILJPXPLRF-UHFFFAOYSA-O
MW248.32 g/mol
LogP-1.58
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate

2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate (PubChem CID 155649878) has the molecular formula C10H18NO4S+ and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate
PubChem CID155649878
Molecular FormulaC10H18NO4S+
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11/h1,3-8H2,2H3/p+1
InChIKeySICOBILJPXPLRF-UHFFFAOYSA-O
XLogP-1.58
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-1.58
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

2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
CID 162508088
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
CID 162508673
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-aminoethyl 2-methylprop-2-enoate;methane
CID 158487497
2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate
CID 157439465
potassium propyl 2-methylprop-2-enoate
CID 140760995
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
CID 162508919
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate (CID 155649878) is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is SICOBILJPXPLRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17NO4S/c1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11/h1,3-8H2,2H3/p+1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate?
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of -1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155649878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).