2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate

C13H15NO4S — CID 59273262

IUPAC2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)
InChIKeyFYRZOXZLXPDHOF-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.69
Rot. Bonds6

About 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate

2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate (PubChem CID 59273262) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate
PubChem CID59273262
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)
InChIKeyFYRZOXZLXPDHOF-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate (CID 59273262) is 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is FYRZOXZLXPDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16).
What are the key properties of 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate?
2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 281.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylphenyl)carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 59273262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).