1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine

C18H37NOS — CID 138377056

IUPAC1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
SMILESCCCCCCC(CSCCCC)OCN1CCCCC1
InChIInChI=1S/C18H37NOS/c1-3-5-7-9-12-18(16-21-15-6-4-2)20-17-19-13-10-8-11-14-19/h18H,3-17H2,1-2H3
InChIKeyVUTIRDFDJPZGOC-UHFFFAOYSA-N
MW315.57 g/mol
LogP5.32
Rot. Bonds13

About 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine

1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine (PubChem CID 138377056) has the molecular formula C18H37NOS and a molecular weight of 315.57 g/mol. Its IUPAC name is 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine.

Molecular Properties

Compound Name1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
PubChem CID138377056
Molecular FormulaC18H37NOS
Molecular Weight315.57 g/mol
Exact Mass315.26
IUPAC Name1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
SMILESCCCCCCC(CSCCCC)OCN1CCCCC1
InChIInChI=1S/C18H37NOS/c1-3-5-7-9-12-18(16-21-15-6-4-2)20-17-19-13-10-8-11-14-19/h18H,3-17H2,1-2H3
InChIKeyVUTIRDFDJPZGOC-UHFFFAOYSA-N
XLogP5.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-propylsulfanyloctan-2-yloxymethyl)piperidine
CID 46850715
4-(1-hexylsulfanylheptan-2-yloxymethyl)morpholine
CID 138857567
1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride
CID 70616867
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692
1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 70616979
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
1-undecan-5-ylpiperidine
CID 174506253
1-hexadecan-5-ylpiperidine
CID 175488405
9-ethoxyoctadecane
CID 87148376
1-(4-pentylnonyl)piperidine
CID 68557490
1-(3-pentyldecyl)pyrrolidine
CID 130279619
1-(3-pentylundecyl)pyrrolidine
CID 130279564

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine?
The IUPAC name of 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine (CID 138377056) is 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine.
What is the SMILES notation for 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine?
The canonical SMILES for 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine is CCCCCCC(CSCCCC)OCN1CCCCC1.
What is the InChIKey of 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine?
The InChIKey is VUTIRDFDJPZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NOS/c1-3-5-7-9-12-18(16-21-15-6-4-2)20-17-19-13-10-8-11-14-19/h18H,3-17H2,1-2H3.
What are the key properties of 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine?
1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine has a molecular weight of 315.57 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine is sourced from PubChem (CID 138377056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).