2-[(2R)-pyrrolidin-2-yl]benzenethiol

C10H13NS — CID 66518323

IUPAC2-[(2R)-pyrrolidin-2-yl]benzenethiol
SMILESSc1ccccc1[C@H]1CCCN1
InChIInChI=1S/C10H13NS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1-2,4,6,9,11-12H,3,5,7H2/t9-/m1/s1
InChIKeyOKQAEXBVEXZGCP-SECBINFHSA-N
MW179.29 g/mol
LogP2.40
Rot. Bonds1

About 2-[(2R)-pyrrolidin-2-yl]benzenethiol

2-[(2R)-pyrrolidin-2-yl]benzenethiol (PubChem CID 66518323) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-[(2R)-pyrrolidin-2-yl]benzenethiol.

Molecular Properties

Compound Name2-[(2R)-pyrrolidin-2-yl]benzenethiol
PubChem CID66518323
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-[(2R)-pyrrolidin-2-yl]benzenethiol
SMILESSc1ccccc1[C@H]1CCCN1
InChIInChI=1S/C10H13NS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1-2,4,6,9,11-12H,3,5,7H2/t9-/m1/s1
InChIKeyOKQAEXBVEXZGCP-SECBINFHSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.40
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-(2-pyrrolidin-2-ylphenyl)benzenethiol
CID 175093936
(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-(difluoromethylsulfanyl)phenyl]pyrrolidine
CID 117330926
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
(2R)-2-naphthalen-1-ylpyrrolidine;hydrochloride
CID 154803630
2-(2-pentan-3-ylphenyl)pyrrolidine
CID 83836318

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-pyrrolidin-2-yl]benzenethiol?
The IUPAC name of 2-[(2R)-pyrrolidin-2-yl]benzenethiol (CID 66518323) is 2-[(2R)-pyrrolidin-2-yl]benzenethiol.
What is the SMILES notation for 2-[(2R)-pyrrolidin-2-yl]benzenethiol?
The canonical SMILES for 2-[(2R)-pyrrolidin-2-yl]benzenethiol is Sc1ccccc1[C@H]1CCCN1.
What is the InChIKey of 2-[(2R)-pyrrolidin-2-yl]benzenethiol?
The InChIKey is OKQAEXBVEXZGCP-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1-2,4,6,9,11-12H,3,5,7H2/t9-/m1/s1.
What are the key properties of 2-[(2R)-pyrrolidin-2-yl]benzenethiol?
2-[(2R)-pyrrolidin-2-yl]benzenethiol has a molecular weight of 179.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-pyrrolidin-2-yl]benzenethiol is sourced from PubChem (CID 66518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).