4-tert-butylsulfanylpiperidine

C9H19NS — CID 71778000

IUPAC4-tert-butylsulfanylpiperidine
SMILESCC(C)(C)SC1CCNCC1
InChIInChI=1S/C9H19NS/c1-9(2,3)11-8-4-6-10-7-5-8/h8,10H,4-7H2,1-3H3
InChIKeyJAJUTEJUDULONR-UHFFFAOYSA-N
MW173.33 g/mol
LogP2.27
Rot. Bonds1

About 4-tert-butylsulfanylpiperidine

4-tert-butylsulfanylpiperidine (PubChem CID 71778000) has the molecular formula C9H19NS and a molecular weight of 173.33 g/mol. Its IUPAC name is 4-tert-butylsulfanylpiperidine.

Molecular Properties

Compound Name4-tert-butylsulfanylpiperidine
PubChem CID71778000
Molecular FormulaC9H19NS
Molecular Weight173.33 g/mol
Exact Mass173.12
IUPAC Name4-tert-butylsulfanylpiperidine
SMILESCC(C)(C)SC1CCNCC1
InChIInChI=1S/C9H19NS/c1-9(2,3)11-8-4-6-10-7-5-8/h8,10H,4-7H2,1-3H3
InChIKeyJAJUTEJUDULONR-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanylpiperidine?
The IUPAC name of 4-tert-butylsulfanylpiperidine (CID 71778000) is 4-tert-butylsulfanylpiperidine.
What is the SMILES notation for 4-tert-butylsulfanylpiperidine?
The canonical SMILES for 4-tert-butylsulfanylpiperidine is CC(C)(C)SC1CCNCC1.
What is the InChIKey of 4-tert-butylsulfanylpiperidine?
The InChIKey is JAJUTEJUDULONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(2,3)11-8-4-6-10-7-5-8/h8,10H,4-7H2,1-3H3.
What are the key properties of 4-tert-butylsulfanylpiperidine?
4-tert-butylsulfanylpiperidine has a molecular weight of 173.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanylpiperidine is sourced from PubChem (CID 71778000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).