(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

C20H18FNO3S — CID 99982533

IUPAC(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@@]2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21
InChIInChI=1S/C20H18FNO3S/c21-14-6-8-15(9-7-14)26-12-18(23)22-11-3-10-20(13-22)17-5-2-1-4-16(17)19(24)25-20/h1-2,4-9H,3,10-13H2/t20-/m1/s1
InChIKeyJQYKLQPYSFFNCQ-HXUWFJFHSA-N
MW371.43 g/mol
LogP3.61
Rot. Bonds3

About (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 99982533) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID99982533
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@@]2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21
InChIInChI=1S/C20H18FNO3S/c21-14-6-8-15(9-7-14)26-12-18(23)22-11-3-10-20(13-22)17-5-2-1-4-16(17)19(24)25-20/h1-2,4-9H,3,10-13H2/t20-/m1/s1
InChIKeyJQYKLQPYSFFNCQ-HXUWFJFHSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 99982533) is (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1O[C@@]2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21.
What is the InChIKey of (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is JQYKLQPYSFFNCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18FNO3S/c21-14-6-8-15(9-7-14)26-12-18(23)22-11-3-10-20(13-22)17-5-2-1-4-16(17)19(24)25-20/h1-2,4-9H,3,10-13H2/t20-/m1/s1.
What are the key properties of (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 371.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 99982533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).