phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate

C22H16O2S2 — CID 67087295

IUPACphenyl 2-methyl-3-thianthren-1-ylprop-2-enoate
SMILESCC(=Cc1cccc2c1Sc1ccccc1S2)C(=O)Oc1ccccc1
InChIInChI=1S/C22H16O2S2/c1-15(22(23)24-17-9-3-2-4-10-17)14-16-8-7-13-20-21(16)26-19-12-6-5-11-18(19)25-20/h2-14H,1H3
InChIKeyNLZSXWJFBDFQGR-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.31
Rot. Bonds3

About phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate

phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate (PubChem CID 67087295) has the molecular formula C22H16O2S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate.

Molecular Properties

Compound Namephenyl 2-methyl-3-thianthren-1-ylprop-2-enoate
PubChem CID67087295
Molecular FormulaC22H16O2S2
Molecular Weight376.50 g/mol
Exact Mass376.06
IUPAC Namephenyl 2-methyl-3-thianthren-1-ylprop-2-enoate
SMILESCC(=Cc1cccc2c1Sc1ccccc1S2)C(=O)Oc1ccccc1
InChIInChI=1S/C22H16O2S2/c1-15(22(23)24-17-9-3-2-4-10-17)14-16-8-7-13-20-21(16)26-19-12-6-5-11-18(19)25-20/h2-14H,1H3
InChIKeyNLZSXWJFBDFQGR-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
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 phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate?
The IUPAC name of phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate (CID 67087295) is phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate.
What is the SMILES notation for phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate?
The canonical SMILES for phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate is CC(=Cc1cccc2c1Sc1ccccc1S2)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate?
The InChIKey is NLZSXWJFBDFQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S2/c1-15(22(23)24-17-9-3-2-4-10-17)14-16-8-7-13-20-21(16)26-19-12-6-5-11-18(19)25-20/h2-14H,1H3.
What are the key properties of phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate?
phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate has a molecular weight of 376.50 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-thianthren-1-ylprop-2-enoate is sourced from PubChem (CID 67087295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).