4-(2-piperidin-3-ylethyl)benzenethiol

C13H19NS — CID 142937615

IUPAC4-(2-piperidin-3-ylethyl)benzenethiol
SMILESSc1ccc(CCC2CCCNC2)cc1
InChIInChI=1S/C13H19NS/c15-13-7-5-11(6-8-13)3-4-12-2-1-9-14-10-12/h5-8,12,14-15H,1-4,9-10H2
InChIKeyBNWVXJHDHHZDLZ-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.91
Rot. Bonds3

About 4-(2-piperidin-3-ylethyl)benzenethiol

4-(2-piperidin-3-ylethyl)benzenethiol (PubChem CID 142937615) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-(2-piperidin-3-ylethyl)benzenethiol.

Molecular Properties

Compound Name4-(2-piperidin-3-ylethyl)benzenethiol
PubChem CID142937615
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-(2-piperidin-3-ylethyl)benzenethiol
SMILESSc1ccc(CCC2CCCNC2)cc1
InChIInChI=1S/C13H19NS/c15-13-7-5-11(6-8-13)3-4-12-2-1-9-14-10-12/h5-8,12,14-15H,1-4,9-10H2
InChIKeyBNWVXJHDHHZDLZ-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.91
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

3-[2-(4-fluorophenyl)ethyl]piperidine;hydrochloride
CID 126844820
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
N-(2-piperidin-3-ylethyl)-4-propylaniline
CID 115211247
2-piperidin-3-yl-N-[(4-propylphenyl)methyl]ethanamine
CID 115211361
1-(4-chlorophenyl)-3-[4-(2-piperidin-3-ylethyl)phenyl]urea;hydrochloride
CID 67240233
6-(2-piperidin-3-ylethyl)-1H-benzimidazole
CID 116925639
4-[2-(azepan-4-yl)ethyl]phenol
CID 84685003
3-(2-thiophen-3-ylethyl)azepane
CID 104680659
6-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116999243
4-(2-pyrrolidin-3-ylethyl)pyridine
CID 83481928
N-[2-(4-fluorophenyl)ethyl]-N-methyl-2-piperidin-3-ylethanamine
CID 115211456
4-(2-piperidin-3-ylethyl)pyridin-2-amine;dihydrochloride
CID 167995844

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-3-ylethyl)benzenethiol?
The IUPAC name of 4-(2-piperidin-3-ylethyl)benzenethiol (CID 142937615) is 4-(2-piperidin-3-ylethyl)benzenethiol.
What is the SMILES notation for 4-(2-piperidin-3-ylethyl)benzenethiol?
The canonical SMILES for 4-(2-piperidin-3-ylethyl)benzenethiol is Sc1ccc(CCC2CCCNC2)cc1.
What is the InChIKey of 4-(2-piperidin-3-ylethyl)benzenethiol?
The InChIKey is BNWVXJHDHHZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c15-13-7-5-11(6-8-13)3-4-12-2-1-9-14-10-12/h5-8,12,14-15H,1-4,9-10H2.
What are the key properties of 4-(2-piperidin-3-ylethyl)benzenethiol?
4-(2-piperidin-3-ylethyl)benzenethiol has a molecular weight of 221.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-3-ylethyl)benzenethiol is sourced from PubChem (CID 142937615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).