diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium

C12H21O4S+ — CID 58779943

IUPACdiethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium
SMILESC=C(C)C(=O)OCCOC(=O)C[S+](CC)CC
InChIInChI=1S/C12H21O4S/c1-5-17(6-2)9-11(13)15-7-8-16-12(14)10(3)4/h3,5-9H2,1-2,4H3/q+1
InChIKeyPVUFCLSPZCJDRW-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.31
Rot. Bonds8

About diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium

diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium (PubChem CID 58779943) has the molecular formula C12H21O4S+ and a molecular weight of 261.36 g/mol. Its IUPAC name is diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namediethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium
PubChem CID58779943
Molecular FormulaC12H21O4S+
Molecular Weight261.36 g/mol
Exact Mass261.12
IUPAC Namediethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium
SMILESC=C(C)C(=O)OCCOC(=O)C[S+](CC)CC
InChIInChI=1S/C12H21O4S/c1-5-17(6-2)9-11(13)15-7-8-16-12(14)10(3)4/h3,5-9H2,1-2,4H3/q+1
InChIKeyPVUFCLSPZCJDRW-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
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
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-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
ethene;[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 173091400
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The IUPAC name of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium (CID 58779943) is diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium.
What is the SMILES notation for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The canonical SMILES for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium is C=C(C)C(=O)OCCOC(=O)C[S+](CC)CC.
What is the InChIKey of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The InChIKey is PVUFCLSPZCJDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4S/c1-5-17(6-2)9-11(13)15-7-8-16-12(14)10(3)4/h3,5-9H2,1-2,4H3/q+1.
What are the key properties of diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium?
diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium has a molecular weight of 261.36 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium is sourced from PubChem (CID 58779943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).