3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one

C19H16O3S — CID 164622125

IUPAC3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
SMILESCS(=O)/C=C/c1oc2ccccc2c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H16O3S/c1-23(21)12-11-18-16(13-14-7-3-2-4-8-14)19(20)15-9-5-6-10-17(15)22-18/h2-12H,13H2,1H3/b12-11+
InChIKeyQDDHSOXVDPBLDW-VAWYXSNFSA-N
MW324.40 g/mol
LogP3.73
Rot. Bonds4

About 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one

3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one (PubChem CID 164622125) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
PubChem CID164622125
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
SMILESCS(=O)/C=C/c1oc2ccccc2c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H16O3S/c1-23(21)12-11-18-16(13-14-7-3-2-4-8-14)19(20)15-9-5-6-10-17(15)22-18/h2-12H,13H2,1H3/b12-11+
InChIKeyQDDHSOXVDPBLDW-VAWYXSNFSA-N
XLogP3.73
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one?
The IUPAC name of 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one (CID 164622125) is 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one.
What is the SMILES notation for 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one?
The canonical SMILES for 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one is CS(=O)/C=C/c1oc2ccccc2c(=O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one?
The InChIKey is QDDHSOXVDPBLDW-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16O3S/c1-23(21)12-11-18-16(13-14-7-3-2-4-8-14)19(20)15-9-5-6-10-17(15)22-18/h2-12H,13H2,1H3/b12-11+.
What are the key properties of 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one?
3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one has a molecular weight of 324.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one is sourced from PubChem (CID 164622125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).