3-piperidin-3-ylbenzenethiol

C11H15NS — CID 116988736

IUPAC3-piperidin-3-ylbenzenethiol
SMILESSc1cccc(C2CCCNC2)c1
InChIInChI=1S/C11H15NS/c13-11-5-1-3-9(7-11)10-4-2-6-12-8-10/h1,3,5,7,10,12-13H,2,4,6,8H2
InChIKeyYUXFXULZFMDBQE-UHFFFAOYSA-N
MW193.32 g/mol
LogP2.44
Rot. Bonds1

About 3-piperidin-3-ylbenzenethiol

3-piperidin-3-ylbenzenethiol (PubChem CID 116988736) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 3-piperidin-3-ylbenzenethiol.

Molecular Properties

Compound Name3-piperidin-3-ylbenzenethiol
PubChem CID116988736
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name3-piperidin-3-ylbenzenethiol
SMILESSc1cccc(C2CCCNC2)c1
InChIInChI=1S/C11H15NS/c13-11-5-1-3-9(7-11)10-4-2-6-12-8-10/h1,3,5,7,10,12-13H,2,4,6,8H2
InChIKeyYUXFXULZFMDBQE-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 52.44
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

(3S)-3-(3-fluorophenyl)piperidine;hydrochloride
CID 45074276
3-cyclobutylbenzenethiol
CID 139494537
(3-piperidin-3-ylphenoxy)phosphane
CID 144633040
(3-piperidin-3-ylphenyl)methanamine
CID 82603658
3-[3-[cyclopropyl(difluoro)methyl]phenyl]piperidine
CID 116992772
3-[3-(2-fluoroethoxy)phenyl]piperidine
CID 84688599
1-methyl-3-(3-piperidin-3-ylphenyl)piperidine
CID 116988809
N-methyl-1-(3-piperidin-3-ylphenyl)methanamine
CID 116988688
N-[(3-piperidin-3-ylphenyl)methyl]cyclopropanamine
CID 116988705
3-naphthalen-2-ylpiperidine;hydrochloride
CID 45073830
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227
1-(3-piperidin-3-ylphenyl)propan-2-ol
CID 117116416

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-3-ylbenzenethiol?
The IUPAC name of 3-piperidin-3-ylbenzenethiol (CID 116988736) is 3-piperidin-3-ylbenzenethiol.
What is the SMILES notation for 3-piperidin-3-ylbenzenethiol?
The canonical SMILES for 3-piperidin-3-ylbenzenethiol is Sc1cccc(C2CCCNC2)c1.
What is the InChIKey of 3-piperidin-3-ylbenzenethiol?
The InChIKey is YUXFXULZFMDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c13-11-5-1-3-9(7-11)10-4-2-6-12-8-10/h1,3,5,7,10,12-13H,2,4,6,8H2.
What are the key properties of 3-piperidin-3-ylbenzenethiol?
3-piperidin-3-ylbenzenethiol has a molecular weight of 193.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-3-ylbenzenethiol is sourced from PubChem (CID 116988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).