7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one

C19H16O4S — CID 52947596

IUPAC7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one
SMILESCOc1ccc2c(CSCC(=O)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O4S/c1-22-15-7-8-16-14(9-19(21)23-18(16)10-15)11-24-12-17(20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyORUQDZVRKNLXDN-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.92
Rot. Bonds6

About 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one

7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one (PubChem CID 52947596) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one
PubChem CID52947596
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one
SMILESCOc1ccc2c(CSCC(=O)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O4S/c1-22-15-7-8-16-14(9-19(21)23-18(16)10-15)11-24-12-17(20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyORUQDZVRKNLXDN-UHFFFAOYSA-N
XLogP3.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one (CID 52947596) is 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one is COc1ccc2c(CSCC(=O)c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one?
The InChIKey is ORUQDZVRKNLXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-22-15-7-8-16-14(9-19(21)23-18(16)10-15)11-24-12-17(20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one?
7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(phenacylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 52947596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).