3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one

C16H12O3S — CID 164625757

IUPAC3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one
SMILESCS(=O)/C=C/c1cc(=O)c2c(ccc3ccccc32)o1
InChIInChI=1S/C16H12O3S/c1-20(18)9-8-12-10-14(17)16-13-5-3-2-4-11(13)6-7-15(16)19-12/h2-10H,1H3/b9-8+
InChIKeyDJNBWXYGNDJRTA-CMDGGOBGSA-N
MW284.34 g/mol
LogP3.30
Rot. Bonds2

About 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one

3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one (PubChem CID 164625757) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one.

Molecular Properties

Compound Name3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one
PubChem CID164625757
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one
SMILESCS(=O)/C=C/c1cc(=O)c2c(ccc3ccccc32)o1
InChIInChI=1S/C16H12O3S/c1-20(18)9-8-12-10-14(17)16-13-5-3-2-4-11(13)6-7-15(16)19-12/h2-10H,1H3/b9-8+
InChIKeyDJNBWXYGNDJRTA-CMDGGOBGSA-N
XLogP3.30
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one?
The IUPAC name of 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one (CID 164625757) is 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one.
What is the SMILES notation for 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one?
The canonical SMILES for 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one is CS(=O)/C=C/c1cc(=O)c2c(ccc3ccccc32)o1.
What is the InChIKey of 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one?
The InChIKey is DJNBWXYGNDJRTA-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12O3S/c1-20(18)9-8-12-10-14(17)16-13-5-3-2-4-11(13)6-7-15(16)19-12/h2-10H,1H3/b9-8+.
What are the key properties of 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one?
3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one has a molecular weight of 284.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylsulfinylethenyl]benzo[f]chromen-1-one is sourced from PubChem (CID 164625757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).