(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene

C19H19FS — CID 139091997

IUPAC(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
SMILESFc1ccccc1[C@@H]1SCC[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C19H19FS/c20-18-8-4-3-7-17(18)19-16-10-9-13-5-1-2-6-14(13)15(16)11-12-21-19/h1-8,15-16,19H,9-12H2/t15-,16-,19-/m1/s1
InChIKeyDTVQSKDBRGHQRS-GPMSIDNRSA-N
MW298.43 g/mol
LogP5.35
Rot. Bonds1

About (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene

(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene (PubChem CID 139091997) has the molecular formula C19H19FS and a molecular weight of 298.43 g/mol. Its IUPAC name is (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene.

Molecular Properties

Compound Name(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
PubChem CID139091997
Molecular FormulaC19H19FS
Molecular Weight298.43 g/mol
Exact Mass298.12
IUPAC Name(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
SMILESFc1ccccc1[C@@H]1SCC[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C19H19FS/c20-18-8-4-3-7-17(18)19-16-10-9-13-5-1-2-6-14(13)15(16)11-12-21-19/h1-8,15-16,19H,9-12H2/t15-,16-,19-/m1/s1
InChIKeyDTVQSKDBRGHQRS-GPMSIDNRSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The IUPAC name of (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene (CID 139091997) is (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene.
What is the SMILES notation for (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The canonical SMILES for (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene is Fc1ccccc1[C@@H]1SCC[C@@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
The InChIKey is DTVQSKDBRGHQRS-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H19FS/c20-18-8-4-3-7-17(18)19-16-10-9-13-5-1-2-6-14(13)15(16)11-12-21-19/h1-8,15-16,19H,9-12H2/t15-,16-,19-/m1/s1.
What are the key properties of (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene?
(4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene has a molecular weight of 298.43 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,10bS)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene is sourced from PubChem (CID 139091997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).