1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone

C16H14FNOS — CID 166512119

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1cccc(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H14FNOS/c17-14-6-3-7-15(8-14)20-11-16(19)18-9-12-4-1-2-5-13(12)10-18/h1-8H,9-11H2
InChIKeyIBONFBZMVJUXFL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.46
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone

1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone (PubChem CID 166512119) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone
PubChem CID166512119
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1cccc(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H14FNOS/c17-14-6-3-7-15(8-14)20-11-16(19)18-9-12-4-1-2-5-13(12)10-18/h1-8H,9-11H2
InChIKeyIBONFBZMVJUXFL-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone (CID 166512119) is 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone is O=C(CSc1cccc(F)c1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone?
The InChIKey is IBONFBZMVJUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c17-14-6-3-7-15(8-14)20-11-16(19)18-9-12-4-1-2-5-13(12)10-18/h1-8H,9-11H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone?
1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone has a molecular weight of 287.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 166512119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).