(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one

C24H23FO3S — CID 70360455

IUPAC(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGERHDTIEIDLRMS-ROUUACIJSA-N
MW410.51 g/mol
LogP5.13
Rot. Bonds3

About (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70360455) has the molecular formula C24H23FO3S and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70360455
Molecular FormulaC24H23FO3S
Molecular Weight410.51 g/mol
Exact Mass410.14
IUPAC Name(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGERHDTIEIDLRMS-ROUUACIJSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 70360455) is (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC1(C)Sc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@H]1C[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GERHDTIEIDLRMS-ROUUACIJSA-N. The full InChI is InChI=1S/C24H23FO3S/c1-24(2)20(12-11-18-13-17(26)14-22(27)28-18)23(15-7-9-16(25)10-8-15)19-5-3-4-6-21(19)29-24/h3-12,17-18,26H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 410.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).