1-[3-(3-methylbutylsulfanyl)propyl]piperidine

C13H27NS — CID 18965269

IUPAC1-[3-(3-methylbutylsulfanyl)propyl]piperidine
SMILESCC(C)CCSCCCN1CCCCC1
InChIInChI=1S/C13H27NS/c1-13(2)7-12-15-11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3
InChIKeyYQCBVEBTIADZTA-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds7

About 1-[3-(3-methylbutylsulfanyl)propyl]piperidine

1-[3-(3-methylbutylsulfanyl)propyl]piperidine (PubChem CID 18965269) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-[3-(3-methylbutylsulfanyl)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(3-methylbutylsulfanyl)propyl]piperidine
PubChem CID18965269
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-[3-(3-methylbutylsulfanyl)propyl]piperidine
SMILESCC(C)CCSCCCN1CCCCC1
InChIInChI=1S/C13H27NS/c1-13(2)7-12-15-11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3
InChIKeyYQCBVEBTIADZTA-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbutylsulfanyl)propyl]piperidine?
The IUPAC name of 1-[3-(3-methylbutylsulfanyl)propyl]piperidine (CID 18965269) is 1-[3-(3-methylbutylsulfanyl)propyl]piperidine.
What is the SMILES notation for 1-[3-(3-methylbutylsulfanyl)propyl]piperidine?
The canonical SMILES for 1-[3-(3-methylbutylsulfanyl)propyl]piperidine is CC(C)CCSCCCN1CCCCC1.
What is the InChIKey of 1-[3-(3-methylbutylsulfanyl)propyl]piperidine?
The InChIKey is YQCBVEBTIADZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-13(2)7-12-15-11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-[3-(3-methylbutylsulfanyl)propyl]piperidine?
1-[3-(3-methylbutylsulfanyl)propyl]piperidine has a molecular weight of 229.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbutylsulfanyl)propyl]piperidine is sourced from PubChem (CID 18965269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).