2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate

C12H15NO4S2 — CID 90051313

IUPAC2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate
SMILESC=CC(=O)OCCSSCCOC(=O)n1cccc1
InChIInChI=1S/C12H15NO4S2/c1-2-11(14)16-7-9-18-19-10-8-17-12(15)13-5-3-4-6-13/h2-6H,1,7-10H2
InChIKeyDQIWFEIWHFEWJB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.58
Rot. Bonds8

About 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate

2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate (PubChem CID 90051313) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate
PubChem CID90051313
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate
SMILESC=CC(=O)OCCSSCCOC(=O)n1cccc1
InChIInChI=1S/C12H15NO4S2/c1-2-11(14)16-7-9-18-19-10-8-17-12(15)13-5-3-4-6-13/h2-6H,1,7-10H2
InChIKeyDQIWFEIWHFEWJB-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-(octyldisulfanyl)ethyl prop-2-enoate
CID 155643744
2-(undecyldisulfanyl)ethyl prop-2-enoate
CID 163198886
3-hydroxypropyl pyrrole-1-carboxylate
CID 141178734
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 23044366
2-[2-(2-methoxyethyldisulfanyl)ethoxycarbonylamino]ethyl prop-2-enoate
CID 139453995
2-[bis(2-prop-2-enoyloxyethylsulfanyl)phosphinothioylsulfanyl]ethyl prop-2-enoate
CID 170529188
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate?
The IUPAC name of 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate (CID 90051313) is 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate?
The canonical SMILES for 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate is C=CC(=O)OCCSSCCOC(=O)n1cccc1.
What is the InChIKey of 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate?
The InChIKey is DQIWFEIWHFEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-2-11(14)16-7-9-18-19-10-8-17-12(15)13-5-3-4-6-13/h2-6H,1,7-10H2.
What are the key properties of 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate?
2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethyldisulfanyl)ethyl pyrrole-1-carboxylate is sourced from PubChem (CID 90051313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).