2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C12H18O4S3 — CID 129119303

IUPAC2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESC=CC(=O)OCCOC(=O)C(C)(C)SC(=S)SCC
InChIInChI=1S/C12H18O4S3/c1-5-9(13)15-7-8-16-10(14)12(3,4)19-11(17)18-6-2/h5H,1,6-8H2,2-4H3
InChIKeyCPEJVEQLVZMNJN-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.81
Rot. Bonds7

About 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate

2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 129119303) has the molecular formula C12H18O4S3 and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID129119303
Molecular FormulaC12H18O4S3
Molecular Weight322.47 g/mol
Exact Mass322.04
IUPAC Name2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESC=CC(=O)OCCOC(=O)C(C)(C)SC(=S)SCC
InChIInChI=1S/C12H18O4S3/c1-5-9(13)15-7-8-16-10(14)12(3,4)19-11(17)18-6-2/h5H,1,6-8H2,2-4H3
InChIKeyCPEJVEQLVZMNJN-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-(ethylsulfanylcarbonylamino)ethyl prop-2-enoate
CID 148821363
2-(2-methyl-2-prop-2-enoyloxypropanoyl)oxyethyl 2-methyl-2-prop-2-enoyloxypropanoate
CID 141069270
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate
CID 159341059
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
3,3-difluorobutyl prop-2-enoate
CID 139844098
2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
CID 170529176
2-[ethoxy(hydroxy)phosphanyl]oxyethyl prop-2-enoate
CID 88743708
carbamic acid;propyl prop-2-enoate
CID 87571569

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 129119303) is 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate is C=CC(=O)OCCOC(=O)C(C)(C)SC(=S)SCC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is CPEJVEQLVZMNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S3/c1-5-9(13)15-7-8-16-10(14)12(3,4)19-11(17)18-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 322.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 129119303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).