S-(3-anthracen-9-ylprop-2-enyl) ethanethioate

C19H16OS — CID 169458206

IUPACS-(3-anthracen-9-ylprop-2-enyl) ethanethioate
SMILESCC(=O)SCC=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16OS/c1-14(20)21-12-6-11-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-11,13H,12H2,1H3
InChIKeyNZGWGRBIIWLQKU-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.29
Rot. Bonds3

About S-(3-anthracen-9-ylprop-2-enyl) ethanethioate

S-(3-anthracen-9-ylprop-2-enyl) ethanethioate (PubChem CID 169458206) has the molecular formula C19H16OS and a molecular weight of 292.40 g/mol. Its IUPAC name is S-(3-anthracen-9-ylprop-2-enyl) ethanethioate.

Molecular Properties

Compound NameS-(3-anthracen-9-ylprop-2-enyl) ethanethioate
PubChem CID169458206
Molecular FormulaC19H16OS
Molecular Weight292.40 g/mol
Exact Mass292.09
IUPAC NameS-(3-anthracen-9-ylprop-2-enyl) ethanethioate
SMILESCC(=O)SCC=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16OS/c1-14(20)21-12-6-11-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-11,13H,12H2,1H3
InChIKeyNZGWGRBIIWLQKU-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-anthracen-9-ylprop-2-enyl) ethanethioate?
The IUPAC name of S-(3-anthracen-9-ylprop-2-enyl) ethanethioate (CID 169458206) is S-(3-anthracen-9-ylprop-2-enyl) ethanethioate.
What is the SMILES notation for S-(3-anthracen-9-ylprop-2-enyl) ethanethioate?
The canonical SMILES for S-(3-anthracen-9-ylprop-2-enyl) ethanethioate is CC(=O)SCC=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of S-(3-anthracen-9-ylprop-2-enyl) ethanethioate?
The InChIKey is NZGWGRBIIWLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16OS/c1-14(20)21-12-6-11-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-11,13H,12H2,1H3.
What are the key properties of S-(3-anthracen-9-ylprop-2-enyl) ethanethioate?
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate has a molecular weight of 292.40 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-anthracen-9-ylprop-2-enyl) ethanethioate is sourced from PubChem (CID 169458206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).