(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate

C22H16O2S2 — CID 67087297

IUPAC(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(-c2cccc3c2Sc2ccccc2S3)c1
InChIInChI=1S/C22H16O2S2/c1-14(2)22(23)24-16-8-5-7-15(13-16)17-9-6-12-20-21(17)26-19-11-4-3-10-18(19)25-20/h3-13H,1H2,2H3
InChIKeyYMOULTAOHZJGQP-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.45
Rot. Bonds3

About (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate

(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate (PubChem CID 67087297) has the molecular formula C22H16O2S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate
PubChem CID67087297
Molecular FormulaC22H16O2S2
Molecular Weight376.50 g/mol
Exact Mass376.06
IUPAC Name(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(-c2cccc3c2Sc2ccccc2S3)c1
InChIInChI=1S/C22H16O2S2/c1-14(2)22(23)24-16-8-5-7-15(13-16)17-9-6-12-20-21(17)26-19-11-4-3-10-18(19)25-20/h3-13H,1H2,2H3
InChIKeyYMOULTAOHZJGQP-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate (CID 67087297) is (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(-c2cccc3c2Sc2ccccc2S3)c1.
What is the InChIKey of (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate?
The InChIKey is YMOULTAOHZJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S2/c1-14(2)22(23)24-16-8-5-7-15(13-16)17-9-6-12-20-21(17)26-19-11-4-3-10-18(19)25-20/h3-13H,1H2,2H3.
What are the key properties of (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate?
(3-thianthren-1-ylphenyl) 2-methylprop-2-enoate has a molecular weight of 376.50 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thianthren-1-ylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 67087297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).