6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one

C17H13FO2S — CID 2741209

IUPAC6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C17H13FO2S/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3
InChIKeyUJXZCHUIGOGYDK-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.21
Rot. Bonds2

About 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one

6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 2741209) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
PubChem CID2741209
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C17H13FO2S/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3
InChIKeyUJXZCHUIGOGYDK-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one (CID 2741209) is 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one is COc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1.
What is the InChIKey of 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is UJXZCHUIGOGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3.
What are the key properties of 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one?
6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 300.35 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 2741209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).