2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone

C19H19NO2S — CID 124618956

IUPAC2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CC[C@@]2(C1)OCc1ccccc12
InChIInChI=1S/C19H19NO2S/c21-18(13-23-16-7-2-1-3-8-16)20-11-10-19(14-20)17-9-5-4-6-15(17)12-22-19/h1-9H,10-14H2/t19-/m0/s1
InChIKeySHHZDHMSDHJLFP-IBGZPJMESA-N
MW325.43 g/mol
LogP3.44
Rot. Bonds3

About 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone

2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 124618956) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID124618956
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CC[C@@]2(C1)OCc1ccccc12
InChIInChI=1S/C19H19NO2S/c21-18(13-23-16-7-2-1-3-8-16)20-11-10-19(14-20)17-9-5-4-6-15(17)12-22-19/h1-9H,10-14H2/t19-/m0/s1
InChIKeySHHZDHMSDHJLFP-IBGZPJMESA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 69477895
2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
CID 70254343
(1-pyridin-2-ylcyclopropyl)-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
CID 141133211
2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
CID 25056859
[1-(4-cyclopropylphenyl)cyclopropyl]-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 68860403
N-[2-(1-benzofuran-2-yl)ethyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 127902707
2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane
CID 159662379
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 141133219
1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone
CID 91839939
N-[3-(spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carbonyl)phenyl]propanamide
CID 126795764
(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 124617607

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone (CID 124618956) is 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone is O=C(CSc1ccccc1)N1CC[C@@]2(C1)OCc1ccccc12.
What is the InChIKey of 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is SHHZDHMSDHJLFP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO2S/c21-18(13-23-16-7-2-1-3-8-16)20-11-10-19(14-20)17-9-5-4-6-15(17)12-22-19/h1-9H,10-14H2/t19-/m0/s1.
What are the key properties of 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone?
2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 325.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 124618956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).