4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine

C13H18BrNS — CID 166656776

IUPAC4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H18BrNS/c1-16-15-8-6-12(7-9-15)10-11-2-4-13(14)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyXBIKYRGGILUPHW-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.98
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine

4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine (PubChem CID 166656776) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine
PubChem CID166656776
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H18BrNS/c1-16-15-8-6-12(7-9-15)10-11-2-4-13(14)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyXBIKYRGGILUPHW-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine?
The IUPAC name of 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine (CID 166656776) is 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine is CSN1CCC(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine?
The InChIKey is XBIKYRGGILUPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-16-15-8-6-12(7-9-15)10-11-2-4-13(14)5-3-11/h2-5,12H,6-10H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine?
4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine has a molecular weight of 300.26 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-1-methylsulfanylpiperidine is sourced from PubChem (CID 166656776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).