4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine

C17H24ClNOS — CID 170182731

IUPAC4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(COc2ccc(CCl)cc2C2CC2)CC1
InChIInChI=1S/C17H24ClNOS/c1-21-19-8-6-13(7-9-19)12-20-17-5-2-14(11-18)10-16(17)15-3-4-15/h2,5,10,13,15H,3-4,6-9,11-12H2,1H3
InChIKeyUWCOQCWJYKNYQE-UHFFFAOYSA-N
MW325.91 g/mol
LogP4.67
Rot. Bonds6

About 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine

4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine (PubChem CID 170182731) has the molecular formula C17H24ClNOS and a molecular weight of 325.91 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine.

Molecular Properties

Compound Name4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine
PubChem CID170182731
Molecular FormulaC17H24ClNOS
Molecular Weight325.91 g/mol
Exact Mass325.13
IUPAC Name4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(COc2ccc(CCl)cc2C2CC2)CC1
InChIInChI=1S/C17H24ClNOS/c1-21-19-8-6-13(7-9-19)12-20-17-5-2-14(11-18)10-16(17)15-3-4-15/h2,5,10,13,15H,3-4,6-9,11-12H2,1H3
InChIKeyUWCOQCWJYKNYQE-UHFFFAOYSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine?
The IUPAC name of 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine (CID 170182731) is 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine.
What is the SMILES notation for 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine?
The canonical SMILES for 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine is CSN1CCC(COc2ccc(CCl)cc2C2CC2)CC1.
What is the InChIKey of 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine?
The InChIKey is UWCOQCWJYKNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-21-19-8-6-13(7-9-19)12-20-17-5-2-14(11-18)10-16(17)15-3-4-15/h2,5,10,13,15H,3-4,6-9,11-12H2,1H3.
What are the key properties of 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine?
4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine has a molecular weight of 325.91 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)-2-cyclopropylphenoxy]methyl]-1-methylsulfanylpiperidine is sourced from PubChem (CID 170182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).