3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one

C16H13F3O2S — CID 150378287

IUPAC3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one
SMILESO=C1C2=CC=CC(F)C2C(O)(SCc2ccccc2)C1(F)F
InChIInChI=1S/C16H13F3O2S/c17-12-8-4-7-11-13(12)16(21,15(18,19)14(11)20)22-9-10-5-2-1-3-6-10/h1-8,12-13,21H,9H2
InChIKeyGZEFVDFJVNQYED-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.28
Rot. Bonds3

About 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one

3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one (PubChem CID 150378287) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one
PubChem CID150378287
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one
SMILESO=C1C2=CC=CC(F)C2C(O)(SCc2ccccc2)C1(F)F
InChIInChI=1S/C16H13F3O2S/c17-12-8-4-7-11-13(12)16(21,15(18,19)14(11)20)22-9-10-5-2-1-3-6-10/h1-8,12-13,21H,9H2
InChIKeyGZEFVDFJVNQYED-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one?
The IUPAC name of 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one (CID 150378287) is 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one.
What is the SMILES notation for 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one?
The canonical SMILES for 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one is O=C1C2=CC=CC(F)C2C(O)(SCc2ccccc2)C1(F)F.
What is the InChIKey of 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one?
The InChIKey is GZEFVDFJVNQYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c17-12-8-4-7-11-13(12)16(21,15(18,19)14(11)20)22-9-10-5-2-1-3-6-10/h1-8,12-13,21H,9H2.
What are the key properties of 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one?
3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one has a molecular weight of 326.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one is sourced from PubChem (CID 150378287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).