4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine

C12H16BrNOS — CID 10881172

IUPAC4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine
SMILESC[S@](=O)c1cc(Br)ccc1C1CCNCC1
InChIInChI=1S/C12H16BrNOS/c1-16(15)12-8-10(13)2-3-11(12)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3/t16-/m0/s1
InChIKeyDBZMRRDZLZIAKF-INIZCTEOSA-N
MW302.24 g/mol
LogP2.65
Rot. Bonds2

About 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine

4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine (PubChem CID 10881172) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine.

Molecular Properties

Compound Name4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine
PubChem CID10881172
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine
SMILESC[S@](=O)c1cc(Br)ccc1C1CCNCC1
InChIInChI=1S/C12H16BrNOS/c1-16(15)12-8-10(13)2-3-11(12)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3/t16-/m0/s1
InChIKeyDBZMRRDZLZIAKF-INIZCTEOSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine?
The IUPAC name of 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine (CID 10881172) is 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine.
What is the SMILES notation for 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine?
The canonical SMILES for 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine is C[S@](=O)c1cc(Br)ccc1C1CCNCC1.
What is the InChIKey of 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine?
The InChIKey is DBZMRRDZLZIAKF-INIZCTEOSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-16(15)12-8-10(13)2-3-11(12)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3/t16-/m0/s1.
What are the key properties of 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine?
4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine has a molecular weight of 302.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidine is sourced from PubChem (CID 10881172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).