7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one

C18H16O3S — CID 57379466

IUPAC7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
SMILESCOc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C18H16O3S/c1-12-8-18(19)21-17-10-15(6-7-16(12)17)22-11-13-4-3-5-14(9-13)20-2/h3-10H,11H2,1-2H3
InChIKeyNWSXADRJUNFDJE-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.40
Rot. Bonds4

About 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one

7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one (PubChem CID 57379466) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
PubChem CID57379466
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
SMILESCOc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C18H16O3S/c1-12-8-18(19)21-17-10-15(6-7-16(12)17)22-11-13-4-3-5-14(9-13)20-2/h3-10H,11H2,1-2H3
InChIKeyNWSXADRJUNFDJE-UHFFFAOYSA-N
XLogP4.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.40
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 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one?
The IUPAC name of 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one (CID 57379466) is 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one is COc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one?
The InChIKey is NWSXADRJUNFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-12-8-18(19)21-17-10-15(6-7-16(12)17)22-11-13-4-3-5-14(9-13)20-2/h3-10H,11H2,1-2H3.
What are the key properties of 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one?
7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one has a molecular weight of 312.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one is sourced from PubChem (CID 57379466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).