6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene

C27H21FS — CID 102414179

IUPAC6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene
SMILESFc1ccc2c(c1)C(c1ccccc1)C(c1ccccc1)C(c1ccccc1)S2
InChIInChI=1S/C27H21FS/c28-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)26(20-12-6-2-7-13-20)27(29-24)21-14-8-3-9-15-21/h1-18,25-27H
InChIKeyPUIZTDNIFLMFLT-UHFFFAOYSA-N
MW396.53 g/mol
LogP7.59
Rot. Bonds3

About 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene

6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene (PubChem CID 102414179) has the molecular formula C27H21FS and a molecular weight of 396.53 g/mol. Its IUPAC name is 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene
PubChem CID102414179
Molecular FormulaC27H21FS
Molecular Weight396.53 g/mol
Exact Mass396.13
IUPAC Name6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene
SMILESFc1ccc2c(c1)C(c1ccccc1)C(c1ccccc1)C(c1ccccc1)S2
InChIInChI=1S/C27H21FS/c28-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)26(20-12-6-2-7-13-20)27(29-24)21-14-8-3-9-15-21/h1-18,25-27H
InChIKeyPUIZTDNIFLMFLT-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene?
The IUPAC name of 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene (CID 102414179) is 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene is Fc1ccc2c(c1)C(c1ccccc1)C(c1ccccc1)C(c1ccccc1)S2.
What is the InChIKey of 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene?
The InChIKey is PUIZTDNIFLMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FS/c28-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)26(20-12-6-2-7-13-20)27(29-24)21-14-8-3-9-15-21/h1-18,25-27H.
What are the key properties of 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene?
6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene has a molecular weight of 396.53 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3,4-triphenyl-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 102414179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).