4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne

C23H37NS — CID 144807516

IUPAC4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne
SMILESC#CCC(CCC)CCCC.CC1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C12H17NS.C11H20/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-7-10-11(8-5-2)9-6-3/h2-6,11H,7-10H2,1H3;2,11H,4,6-10H2,1,3H3
InChIKeyPVBPGBCCNRDLDX-UHFFFAOYSA-N
MW359.62 g/mol
LogP7.04
Rot. Bonds8

About 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne

4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne (PubChem CID 144807516) has the molecular formula C23H37NS and a molecular weight of 359.62 g/mol. Its IUPAC name is 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne.

Molecular Properties

Compound Name4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne
PubChem CID144807516
Molecular FormulaC23H37NS
Molecular Weight359.62 g/mol
Exact Mass359.26
IUPAC Name4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne
SMILESC#CCC(CCC)CCCC.CC1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C12H17NS.C11H20/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-7-10-11(8-5-2)9-6-3/h2-6,11H,7-10H2,1H3;2,11H,4,6-10H2,1,3H3
InChIKeyPVBPGBCCNRDLDX-UHFFFAOYSA-N
XLogP7.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-1-phenylsulfanylpiperidine
CID 12645567
1-(4-Methylphenyl)sulfanylpiperidine
CID 12350745
1-(4-Fluorophenyl)sulfanyl-4-methylpiperidine
CID 143539502
1-(3-Fluorophenyl)sulfanyl-4-propan-2-ylpiperidine
CID 155749263
4-Methyl-1-phenylsulfanylpiperidine
CID 21364466
N-phenylthio-3,5-lupetidine
CID 21551499
1-(3-Methylphenyl)sulfanylpiperidine
CID 53732421
4-Ethyl-1-phenylsulfanylpiperidine
CID 88999281
N-octyl-N-phenylsulfanyloctan-1-amine
CID 89667441
1-(2-Methylphenyl)sulfanylpiperidine
CID 126545559
Ethane;1-(4-methylphenyl)sulfanylpiperidine
CID 142040750
4-Benzyl-1-(2-phenylethynylsulfanyl)piperidine
CID 142999221

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne?
The IUPAC name of 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne (CID 144807516) is 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne.
What is the SMILES notation for 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne?
The canonical SMILES for 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne is C#CCC(CCC)CCCC.CC1CCN(Sc2ccccc2)CC1.
What is the InChIKey of 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne?
The InChIKey is PVBPGBCCNRDLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.C11H20/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-7-10-11(8-5-2)9-6-3/h2-6,11H,7-10H2,1H3;2,11H,4,6-10H2,1,3H3.
What are the key properties of 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne?
4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne has a molecular weight of 359.62 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylsulfanylpiperidine;4-propyloct-1-yne is sourced from PubChem (CID 144807516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).