1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine

C15H23NS2 — CID 166753959

IUPAC1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine
SMILESCSc1ccc(SN2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C15H23NS2/c1-12(2)13-8-10-16(11-9-13)18-15-6-4-14(17-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyVYPFADAXMUTGEU-UHFFFAOYSA-N
MW281.49 g/mol
LogP4.78
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine

1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine (PubChem CID 166753959) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine
PubChem CID166753959
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC Name1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine
SMILESCSc1ccc(SN2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C15H23NS2/c1-12(2)13-8-10-16(11-9-13)18-15-6-4-14(17-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyVYPFADAXMUTGEU-UHFFFAOYSA-N
XLogP4.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine (CID 166753959) is 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine is CSc1ccc(SN2CCC(C(C)C)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine?
The InChIKey is VYPFADAXMUTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-12(2)13-8-10-16(11-9-13)18-15-6-4-14(17-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine?
1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine has a molecular weight of 281.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfanyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 166753959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).