4-(4-bromophenyl)sulfanyl-1-methylpiperidine

C12H16BrNS — CID 21129719

IUPAC4-(4-bromophenyl)sulfanyl-1-methylpiperidine
SMILESCN1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H16BrNS/c1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyPFYXFIGDNVLCPQ-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.64
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-1-methylpiperidine

4-(4-bromophenyl)sulfanyl-1-methylpiperidine (PubChem CID 21129719) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-1-methylpiperidine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-1-methylpiperidine
PubChem CID21129719
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name4-(4-bromophenyl)sulfanyl-1-methylpiperidine
SMILESCN1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H16BrNS/c1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyPFYXFIGDNVLCPQ-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-1-methylpiperidine?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-1-methylpiperidine (CID 21129719) is 4-(4-bromophenyl)sulfanyl-1-methylpiperidine.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-1-methylpiperidine?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-1-methylpiperidine is CN1CCC(Sc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-1-methylpiperidine?
The InChIKey is PFYXFIGDNVLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-1-methylpiperidine?
4-(4-bromophenyl)sulfanyl-1-methylpiperidine has a molecular weight of 286.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-1-methylpiperidine is sourced from PubChem (CID 21129719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).