2-(2-pyrrolidin-2-ylphenyl)benzenethiol

C16H17NS — CID 175093936

IUPAC2-(2-pyrrolidin-2-ylphenyl)benzenethiol
SMILESSc1ccccc1-c1ccccc1C1CCCN1
InChIInChI=1S/C16H17NS/c18-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17-15/h1-4,6-8,10,15,17-18H,5,9,11H2
InChIKeyWOTAMYWYQAEONW-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.07
Rot. Bonds2

About 2-(2-pyrrolidin-2-ylphenyl)benzenethiol

2-(2-pyrrolidin-2-ylphenyl)benzenethiol (PubChem CID 175093936) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-(2-pyrrolidin-2-ylphenyl)benzenethiol.

Molecular Properties

Compound Name2-(2-pyrrolidin-2-ylphenyl)benzenethiol
PubChem CID175093936
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name2-(2-pyrrolidin-2-ylphenyl)benzenethiol
SMILESSc1ccccc1-c1ccccc1C1CCCN1
InChIInChI=1S/C16H17NS/c18-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17-15/h1-4,6-8,10,15,17-18H,5,9,11H2
InChIKeyWOTAMYWYQAEONW-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-pyrrolidin-2-yl]benzenethiol
CID 66518323
(2S)-2-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrrolidine
CID 126961273
2-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine
CID 117330926
2-[2-[(2S)-pyrrolidin-2-yl]phenyl]pyridine;hydrochloride
CID 164551354
(2R)-2-(2-fluorophenyl)pyrrolidine;methane
CID 161076171
(2S)-2-(2-fluorophenyl)pyrrolidine;hydrochloride
CID 66518510
2-(2-cyclohexylphenyl)pyrrolidine
CID 77131701
2-pyrrolidin-2-ylaniline;dihydrochloride
CID 66519278
2-(2-cyclopentylphenyl)piperidine
CID 115005914
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
[2-[(2S)-pyrrolidin-2-yl]phenyl]methanol
CID 66518247
2-[2-(oxetan-3-yl)phenyl]pyrrolidine
CID 83832200

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-2-ylphenyl)benzenethiol?
The IUPAC name of 2-(2-pyrrolidin-2-ylphenyl)benzenethiol (CID 175093936) is 2-(2-pyrrolidin-2-ylphenyl)benzenethiol.
What is the SMILES notation for 2-(2-pyrrolidin-2-ylphenyl)benzenethiol?
The canonical SMILES for 2-(2-pyrrolidin-2-ylphenyl)benzenethiol is Sc1ccccc1-c1ccccc1C1CCCN1.
What is the InChIKey of 2-(2-pyrrolidin-2-ylphenyl)benzenethiol?
The InChIKey is WOTAMYWYQAEONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c18-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17-15/h1-4,6-8,10,15,17-18H,5,9,11H2.
What are the key properties of 2-(2-pyrrolidin-2-ylphenyl)benzenethiol?
2-(2-pyrrolidin-2-ylphenyl)benzenethiol has a molecular weight of 255.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-2-ylphenyl)benzenethiol is sourced from PubChem (CID 175093936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).