(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one

C18H16O3S — CID 24662432

IUPAC(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(SC)cc1)CO2
InChIInChI=1S/C18H16O3S/c1-20-14-5-8-17-16(10-14)18(19)13(11-21-17)9-12-3-6-15(22-2)7-4-12/h3-10H,11H2,1-2H3/b13-9+
InChIKeyZTOFUBGPNVEWKU-UKTHLTGXSA-N
MW312.39 g/mol
LogP4.08
Rot. Bonds3

About (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one

(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one (PubChem CID 24662432) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
PubChem CID24662432
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(SC)cc1)CO2
InChIInChI=1S/C18H16O3S/c1-20-14-5-8-17-16(10-14)18(19)13(11-21-17)9-12-3-6-15(22-2)7-4-12/h3-10H,11H2,1-2H3/b13-9+
InChIKeyZTOFUBGPNVEWKU-UKTHLTGXSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one (CID 24662432) is (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccc(SC)cc1)CO2.
What is the InChIKey of (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one?
The InChIKey is ZTOFUBGPNVEWKU-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16O3S/c1-20-14-5-8-17-16(10-14)18(19)13(11-21-17)9-12-3-6-15(22-2)7-4-12/h3-10H,11H2,1-2H3/b13-9+.
What are the key properties of (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one?
(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one has a molecular weight of 312.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 24662432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).