4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one

C19H13ClO3S — CID 102270520

IUPAC4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1C(COc1ccccc1Cl)=CCS2
InChIInChI=1S/C19H13ClO3S/c20-14-6-2-4-8-16(14)22-11-12-9-10-24-18-13-5-1-3-7-15(13)23-19(21)17(12)18/h1-9H,10-11H2
InChIKeyHFWDQJHHHZZREX-UHFFFAOYSA-N
MW356.83 g/mol
LogP5.01
Rot. Bonds3

About 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one

4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one (PubChem CID 102270520) has the molecular formula C19H13ClO3S and a molecular weight of 356.83 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one
PubChem CID102270520
Molecular FormulaC19H13ClO3S
Molecular Weight356.83 g/mol
Exact Mass356.03
IUPAC Name4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1C(COc1ccccc1Cl)=CCS2
InChIInChI=1S/C19H13ClO3S/c20-14-6-2-4-8-16(14)22-11-12-9-10-24-18-13-5-1-3-7-15(13)23-19(21)17(12)18/h1-9H,10-11H2
InChIKeyHFWDQJHHHZZREX-UHFFFAOYSA-N
XLogP5.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.83
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one (CID 102270520) is 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one is O=c1oc2ccccc2c2c1C(COc1ccccc1Cl)=CCS2.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one?
The InChIKey is HFWDQJHHHZZREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3S/c20-14-6-2-4-8-16(14)22-11-12-9-10-24-18-13-5-1-3-7-15(13)23-19(21)17(12)18/h1-9H,10-11H2.
What are the key properties of 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one?
4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one has a molecular weight of 356.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-2H-thiopyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 102270520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).