1-benzyl-3-(iodomethyl)piperidine-4-thiol

C13H18INS — CID 130863108

IUPAC1-benzyl-3-(iodomethyl)piperidine-4-thiol
SMILESSC1CCN(Cc2ccccc2)CC1CI
InChIInChI=1S/C13H18INS/c14-8-12-10-15(7-6-13(12)16)9-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyTTZVKMYBTANBSL-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.24
Rot. Bonds3

About 1-benzyl-3-(iodomethyl)piperidine-4-thiol

1-benzyl-3-(iodomethyl)piperidine-4-thiol (PubChem CID 130863108) has the molecular formula C13H18INS and a molecular weight of 347.27 g/mol. Its IUPAC name is 1-benzyl-3-(iodomethyl)piperidine-4-thiol.

Molecular Properties

Compound Name1-benzyl-3-(iodomethyl)piperidine-4-thiol
PubChem CID130863108
Molecular FormulaC13H18INS
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name1-benzyl-3-(iodomethyl)piperidine-4-thiol
SMILESSC1CCN(Cc2ccccc2)CC1CI
InChIInChI=1S/C13H18INS/c14-8-12-10-15(7-6-13(12)16)9-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyTTZVKMYBTANBSL-UHFFFAOYSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(iodomethyl)piperidin-3-ol
CID 71649873
CID 58171508
CID 58171508
2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
CID 82383233
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
1-benzyl-3-(hydroxymethyl)piperidin-4-ol;methanol
CID 158581006
(3S,4R)-4-amino-1-benzylpiperidin-3-ol;hydrochloride
CID 67227523
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239
1-benzyl-3-propylpiperidin-4-ol
CID 23003650
1-benzyl-3-methylpiperidine
CID 2794856

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(iodomethyl)piperidine-4-thiol?
The IUPAC name of 1-benzyl-3-(iodomethyl)piperidine-4-thiol (CID 130863108) is 1-benzyl-3-(iodomethyl)piperidine-4-thiol.
What is the SMILES notation for 1-benzyl-3-(iodomethyl)piperidine-4-thiol?
The canonical SMILES for 1-benzyl-3-(iodomethyl)piperidine-4-thiol is SC1CCN(Cc2ccccc2)CC1CI.
What is the InChIKey of 1-benzyl-3-(iodomethyl)piperidine-4-thiol?
The InChIKey is TTZVKMYBTANBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INS/c14-8-12-10-15(7-6-13(12)16)9-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2.
What are the key properties of 1-benzyl-3-(iodomethyl)piperidine-4-thiol?
1-benzyl-3-(iodomethyl)piperidine-4-thiol has a molecular weight of 347.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(iodomethyl)piperidine-4-thiol is sourced from PubChem (CID 130863108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).