1-(3-tert-butylphenyl)sulfanylpiperidine

C15H23NS — CID 143939163

IUPAC1-(3-tert-butylphenyl)sulfanylpiperidine
SMILESCC(C)(C)c1cccc(SN2CCCCC2)c1
InChIInChI=1S/C15H23NS/c1-15(2,3)13-8-7-9-14(12-13)17-16-10-5-4-6-11-16/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyFTXAHNOEQCKBQY-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.48
Rot. Bonds2

About 1-(3-tert-butylphenyl)sulfanylpiperidine

1-(3-tert-butylphenyl)sulfanylpiperidine (PubChem CID 143939163) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)sulfanylpiperidine
PubChem CID143939163
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(3-tert-butylphenyl)sulfanylpiperidine
SMILESCC(C)(C)c1cccc(SN2CCCCC2)c1
InChIInChI=1S/C15H23NS/c1-15(2,3)13-8-7-9-14(12-13)17-16-10-5-4-6-11-16/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyFTXAHNOEQCKBQY-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)sulfanylpiperidine?
The IUPAC name of 1-(3-tert-butylphenyl)sulfanylpiperidine (CID 143939163) is 1-(3-tert-butylphenyl)sulfanylpiperidine.
What is the SMILES notation for 1-(3-tert-butylphenyl)sulfanylpiperidine?
The canonical SMILES for 1-(3-tert-butylphenyl)sulfanylpiperidine is CC(C)(C)c1cccc(SN2CCCCC2)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)sulfanylpiperidine?
The InChIKey is FTXAHNOEQCKBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-15(2,3)13-8-7-9-14(12-13)17-16-10-5-4-6-11-16/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)sulfanylpiperidine?
1-(3-tert-butylphenyl)sulfanylpiperidine has a molecular weight of 249.42 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)sulfanylpiperidine is sourced from PubChem (CID 143939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).