2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine

C13H18BrNS — CID 13058745

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine
SMILESCN1CCCCC1CSc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNS/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13/h5-8,12H,2-4,9-10H2,1H3
InChIKeyFJOXQVCRQZXFCW-UHFFFAOYSA-N
MW300.26 g/mol
LogP4.03
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine

2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine (PubChem CID 13058745) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine
PubChem CID13058745
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine
SMILESCN1CCCCC1CSc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNS/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13/h5-8,12H,2-4,9-10H2,1H3
InChIKeyFJOXQVCRQZXFCW-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine (CID 13058745) is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine is CN1CCCCC1CSc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine?
The InChIKey is FJOXQVCRQZXFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine?
2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine has a molecular weight of 300.26 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine is sourced from PubChem (CID 13058745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).