2-[(2-bromophenyl)methylsulfanylmethyl]piperidine

C13H18BrNS — CID 115071035

IUPAC2-[(2-bromophenyl)methylsulfanylmethyl]piperidine
SMILESBrc1ccccc1CSCC1CCCCN1
InChIInChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-16-10-12-6-3-4-8-15-12/h1-2,5,7,12,15H,3-4,6,8-10H2
InChIKeyHAEBITWSWIMWKE-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.82
Rot. Bonds4

About 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine

2-[(2-bromophenyl)methylsulfanylmethyl]piperidine (PubChem CID 115071035) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanylmethyl]piperidine
PubChem CID115071035
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name2-[(2-bromophenyl)methylsulfanylmethyl]piperidine
SMILESBrc1ccccc1CSCC1CCCCN1
InChIInChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-16-10-12-6-3-4-8-15-12/h1-2,5,7,12,15H,3-4,6,8-10H2
InChIKeyHAEBITWSWIMWKE-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pyrrolidin-2-ylmethylsulfanylmethyl)phenol
CID 115071010
(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 103289465
2-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62769476
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 115070968
2-(benzylsulfanylmethyl)azetidine
CID 115070954
2-chloro-5-(piperidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639974
(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 102820351
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62766072
N-[1-(2-bromophenyl)ethyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106621969
2-[(2-bromo-6-chlorophenyl)methyl]piperidine
CID 117466290

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine (CID 115071035) is 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine is Brc1ccccc1CSCC1CCCCN1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine?
The InChIKey is HAEBITWSWIMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-13-7-2-1-5-11(13)9-16-10-12-6-3-4-8-15-12/h1-2,5,7,12,15H,3-4,6,8-10H2.
What are the key properties of 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine?
2-[(2-bromophenyl)methylsulfanylmethyl]piperidine has a molecular weight of 300.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanylmethyl]piperidine is sourced from PubChem (CID 115071035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).