2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione

C17H13FO3S — CID 154714196

IUPAC2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione
SMILESCOc1cc(OC)c2c(=S)cc(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C17H13FO3S/c1-19-12-7-14(20-2)17-15(8-12)21-13(9-16(17)22)10-3-5-11(18)6-4-10/h3-9H,1-2H3
InChIKeyBNLZHPDYXVGSPZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.99
Rot. Bonds3

About 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione

2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione (PubChem CID 154714196) has the molecular formula C17H13FO3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione
PubChem CID154714196
Molecular FormulaC17H13FO3S
Molecular Weight316.35 g/mol
Exact Mass316.06
IUPAC Name2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione
SMILESCOc1cc(OC)c2c(=S)cc(-c3ccc(F)cc3)oc2c1
InChIInChI=1S/C17H13FO3S/c1-19-12-7-14(20-2)17-15(8-12)21-13(9-16(17)22)10-3-5-11(18)6-4-10/h3-9H,1-2H3
InChIKeyBNLZHPDYXVGSPZ-UHFFFAOYSA-N
XLogP4.99
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-2-phenylchromene-4-thione
CID 56984400
2-(4-fluorophenyl)-7-methoxychromene-4-thione
CID 46232007
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219
4,6-dimethoxy-2-methyl-3-(4-methylphenyl)-1-benzofuran
CID 71423688
5,7-dimethoxy-2-(1H-pyrazol-5-yl)chromen-4-one
CID 54102075
6-methoxy-2-(4-methylphenyl)chromene-4-thione
CID 100960680
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
4,5,7-trimethoxy-3-(4-methoxyphenyl)chromen-2-one
CID 631155

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione?
The IUPAC name of 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione (CID 154714196) is 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione?
The canonical SMILES for 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione is COc1cc(OC)c2c(=S)cc(-c3ccc(F)cc3)oc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione?
The InChIKey is BNLZHPDYXVGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3S/c1-19-12-7-14(20-2)17-15(8-12)21-13(9-16(17)22)10-3-5-11(18)6-4-10/h3-9H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione?
2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione has a molecular weight of 316.35 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,7-dimethoxychromene-4-thione is sourced from PubChem (CID 154714196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).