(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one

C18H16O3S — CID 6449197

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(/C=C2\CSc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O3S/c1-20-15-8-7-12(10-16(15)21-2)9-13-11-22-17-6-4-3-5-14(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+
InChIKeyAMBVQELMCDJJSP-UKTHLTGXSA-N
MW312.39 g/mol
LogP4.08
Rot. Bonds3

About (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 6449197) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
PubChem CID6449197
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(/C=C2\CSc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O3S/c1-20-15-8-7-12(10-16(15)21-2)9-13-11-22-17-6-4-3-5-14(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+
InChIKeyAMBVQELMCDJJSP-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 (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one (CID 6449197) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one is COc1ccc(/C=C2\CSc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is AMBVQELMCDJJSP-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16O3S/c1-20-15-8-7-12(10-16(15)21-2)9-13-11-22-17-6-4-3-5-14(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-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 (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).