3-[3,4-bis(methylsulfanyl)phenyl]piperidine

C13H19NS2 — CID 117386847

IUPAC3-[3,4-bis(methylsulfanyl)phenyl]piperidine
SMILESCSc1ccc(C2CCCNC2)cc1SC
InChIInChI=1S/C13H19NS2/c1-15-12-6-5-10(8-13(12)16-2)11-4-3-7-14-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyGXPWIOITADBCEW-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.60
Rot. Bonds3

About 3-[3,4-bis(methylsulfanyl)phenyl]piperidine

3-[3,4-bis(methylsulfanyl)phenyl]piperidine (PubChem CID 117386847) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-[3,4-bis(methylsulfanyl)phenyl]piperidine.

Molecular Properties

Compound Name3-[3,4-bis(methylsulfanyl)phenyl]piperidine
PubChem CID117386847
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-[3,4-bis(methylsulfanyl)phenyl]piperidine
SMILESCSc1ccc(C2CCCNC2)cc1SC
InChIInChI=1S/C13H19NS2/c1-15-12-6-5-10(8-13(12)16-2)11-4-3-7-14-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyGXPWIOITADBCEW-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-fluoro-5-[(3S)-piperidin-3-yl]aniline
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3-(3-bromo-4-methylphenyl)piperidine
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2-methyl-4-piperidin-3-ylphenol
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3-(4-tert-butylphenyl)piperidine
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CID 83404173
1-[4-[(3S)-piperidin-3-yl]phenyl]ethanol
CID 154574830
3-naphthalen-2-ylpiperidine;hydrochloride
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(3S)-3-(3-fluorophenyl)piperidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(methylsulfanyl)phenyl]piperidine?
The IUPAC name of 3-[3,4-bis(methylsulfanyl)phenyl]piperidine (CID 117386847) is 3-[3,4-bis(methylsulfanyl)phenyl]piperidine.
What is the SMILES notation for 3-[3,4-bis(methylsulfanyl)phenyl]piperidine?
The canonical SMILES for 3-[3,4-bis(methylsulfanyl)phenyl]piperidine is CSc1ccc(C2CCCNC2)cc1SC.
What is the InChIKey of 3-[3,4-bis(methylsulfanyl)phenyl]piperidine?
The InChIKey is GXPWIOITADBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-15-12-6-5-10(8-13(12)16-2)11-4-3-7-14-9-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3.
What are the key properties of 3-[3,4-bis(methylsulfanyl)phenyl]piperidine?
3-[3,4-bis(methylsulfanyl)phenyl]piperidine has a molecular weight of 253.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(methylsulfanyl)phenyl]piperidine is sourced from PubChem (CID 117386847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).