2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate

C16H18O4S2 — CID 22620927

IUPAC2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccccc1SCCOC(=O)C=C
InChIInChI=1S/C16H18O4S2/c1-3-15(17)19-9-11-21-13-7-5-6-8-14(13)22-12-10-20-16(18)4-2/h3-8H,1-2,9-12H2
InChIKeyPKGCXKHJRFZRFB-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.33
Rot. Bonds10

About 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate

2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate (PubChem CID 22620927) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate
PubChem CID22620927
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Name2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccccc1SCCOC(=O)C=C
InChIInChI=1S/C16H18O4S2/c1-3-15(17)19-9-11-21-13-7-5-6-8-14(13)22-12-10-20-16(18)4-2/h3-8H,1-2,9-12H2
InChIKeyPKGCXKHJRFZRFB-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate (CID 22620927) is 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSc1ccccc1SCCOC(=O)C=C.
What is the InChIKey of 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate?
The InChIKey is PKGCXKHJRFZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-3-15(17)19-9-11-21-13-7-5-6-8-14(13)22-12-10-20-16(18)4-2/h3-8H,1-2,9-12H2.
What are the key properties of 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate?
2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 22620927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).