[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone

C19H21NO2S — CID 53283915

IUPAC[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCSc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C19H21NO2S/c21-19(20-12-4-5-13-20)16-8-10-17(11-9-16)22-14-15-23-18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2
InChIKeyRRMZZWJZKCAFMJ-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.09
Rot. Bonds6

About [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone

[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 53283915) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID53283915
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCSc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C19H21NO2S/c21-19(20-12-4-5-13-20)16-8-10-17(11-9-16)22-14-15-23-18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2
InChIKeyRRMZZWJZKCAFMJ-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
CID 38002375
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28633427
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55535867
[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 47021058
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
N-cycloheptyl-4-(2-phenylsulfanylethoxy)benzamide
CID 92677205
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28578257
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-[4-(2-phenoxyethoxy)phenyl]-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834026

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 53283915) is [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCCC1.
What is the InChIKey of [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RRMZZWJZKCAFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-19(20-12-4-5-13-20)16-8-10-17(11-9-16)22-14-15-23-18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2.
What are the key properties of [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone?
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 327.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53283915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).