1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol

C16H17NO2S2 — CID 18440981

IUPAC1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(S)C1
InChIInChI=1S/C16H17NO2S2/c18-21(19,17-11-10-15(20)12-17)16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-9,15,20H,10-12H2
InChIKeyARRFGWUFMLAVHH-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.05
Rot. Bonds3

About 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol

1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol (PubChem CID 18440981) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
PubChem CID18440981
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(S)C1
InChIInChI=1S/C16H17NO2S2/c18-21(19,17-11-10-15(20)12-17)16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-9,15,20H,10-12H2
InChIKeyARRFGWUFMLAVHH-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
CID 155901554
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 131673418
3-methyl-6-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638978
(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918414
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol?
The IUPAC name of 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol (CID 18440981) is 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol?
The canonical SMILES for 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(S)C1.
What is the InChIKey of 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol?
The InChIKey is ARRFGWUFMLAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c18-21(19,17-11-10-15(20)12-17)16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-9,15,20H,10-12H2.
What are the key properties of 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol?
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol has a molecular weight of 319.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 18440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).