4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride

C15H24ClNOS — CID 2996334

IUPAC4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride
SMILESCc1ccc(SCCCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C15H23NOS.ClH/c1-14-4-6-15(7-5-14)18-13-3-2-8-16-9-11-17-12-10-16;/h4-7H,2-3,8-13H2,1H3;1H
InChIKeyBUJOHWTWKOFJAN-UHFFFAOYSA-N
MW301.88 g/mol
LogP3.62
Rot. Bonds6

About 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride

4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride (PubChem CID 2996334) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride
PubChem CID2996334
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC Name4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride
SMILESCc1ccc(SCCCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C15H23NOS.ClH/c1-14-4-6-15(7-5-14)18-13-3-2-8-16-9-11-17-12-10-16;/h4-7H,2-3,8-13H2,1H3;1H
InChIKeyBUJOHWTWKOFJAN-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride (CID 2996334) is 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride is Cc1ccc(SCCCCN2CCOCC2)cc1.Cl.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride?
The InChIKey is BUJOHWTWKOFJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS.ClH/c1-14-4-6-15(7-5-14)18-13-3-2-8-16-9-11-17-12-10-16;/h4-7H,2-3,8-13H2,1H3;1H.
What are the key properties of 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride?
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride has a molecular weight of 301.88 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfanylbutyl]morpholine;hydrochloride is sourced from PubChem (CID 2996334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).