6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one

C25H27FO3S — CID 23038982

IUPAC6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C2=C(CCC3CC(O)CC(=O)O3)C(C)(C)Sc3ccccc32)ccc1F
InChIInChI=1S/C25H27FO3S/c1-15-12-16(8-11-21(15)26)24-19-6-4-5-7-22(19)30-25(2,3)20(24)10-9-18-13-17(27)14-23(28)29-18/h4-8,11-12,17-18,27H,9-10,13-14H2,1-3H3
InChIKeyQFVLWEORVKIQMX-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.67
Rot. Bonds4

About 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one

6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 23038982) has the molecular formula C25H27FO3S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID23038982
Molecular FormulaC25H27FO3S
Molecular Weight426.55 g/mol
Exact Mass426.17
IUPAC Name6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C2=C(CCC3CC(O)CC(=O)O3)C(C)(C)Sc3ccccc32)ccc1F
InChIInChI=1S/C25H27FO3S/c1-15-12-16(8-11-21(15)26)24-19-6-4-5-7-22(19)30-25(2,3)20(24)10-9-18-13-17(27)14-23(28)29-18/h4-8,11-12,17-18,27H,9-10,13-14H2,1-3H3
InChIKeyQFVLWEORVKIQMX-UHFFFAOYSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one (CID 23038982) is 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one is Cc1cc(C2=C(CCC3CC(O)CC(=O)O3)C(C)(C)Sc3ccccc32)ccc1F.
What is the InChIKey of 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is QFVLWEORVKIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3S/c1-15-12-16(8-11-21(15)26)24-19-6-4-5-7-22(19)30-25(2,3)20(24)10-9-18-13-17(27)14-23(28)29-18/h4-8,11-12,17-18,27H,9-10,13-14H2,1-3H3.
What are the key properties of 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one?
6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 426.55 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluoro-3-methylphenyl)-2,2-dimethylthiochromen-3-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 23038982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).