4-butylsulfanyl-1-methylpiperidine

C10H21NS — CID 18723236

IUPAC4-butylsulfanyl-1-methylpiperidine
SMILESCCCCSC1CCN(C)CC1
InChIInChI=1S/C10H21NS/c1-3-4-9-12-10-5-7-11(2)8-6-10/h10H,3-9H2,1-2H3
InChIKeyJLKFCBLGVXOLCW-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.61
Rot. Bonds4

About 4-butylsulfanyl-1-methylpiperidine

4-butylsulfanyl-1-methylpiperidine (PubChem CID 18723236) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 4-butylsulfanyl-1-methylpiperidine.

Molecular Properties

Compound Name4-butylsulfanyl-1-methylpiperidine
PubChem CID18723236
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name4-butylsulfanyl-1-methylpiperidine
SMILESCCCCSC1CCN(C)CC1
InChIInChI=1S/C10H21NS/c1-3-4-9-12-10-5-7-11(2)8-6-10/h10H,3-9H2,1-2H3
InChIKeyJLKFCBLGVXOLCW-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.61
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 4-butylsulfanyl-1-methylpiperidine?
The IUPAC name of 4-butylsulfanyl-1-methylpiperidine (CID 18723236) is 4-butylsulfanyl-1-methylpiperidine.
What is the SMILES notation for 4-butylsulfanyl-1-methylpiperidine?
The canonical SMILES for 4-butylsulfanyl-1-methylpiperidine is CCCCSC1CCN(C)CC1.
What is the InChIKey of 4-butylsulfanyl-1-methylpiperidine?
The InChIKey is JLKFCBLGVXOLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-3-4-9-12-10-5-7-11(2)8-6-10/h10H,3-9H2,1-2H3.
What are the key properties of 4-butylsulfanyl-1-methylpiperidine?
4-butylsulfanyl-1-methylpiperidine has a molecular weight of 187.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-1-methylpiperidine is sourced from PubChem (CID 18723236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).