2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride

C18H23ClFNS — CID 45265536

IUPAC2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride
SMILESCc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C18H22FNS.ClH/c1-14-4-10-18(11-5-14)21-12-2-3-16(13-20)15-6-8-17(19)9-7-15;/h4-11,16H,2-3,12-13,20H2,1H3;1H
InChIKeyRMIUGOSLJCFVED-UHFFFAOYSA-N
MW339.91 g/mol
LogP5.17
Rot. Bonds7

About 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride

2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride (PubChem CID 45265536) has the molecular formula C18H23ClFNS and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride
PubChem CID45265536
Molecular FormulaC18H23ClFNS
Molecular Weight339.91 g/mol
Exact Mass339.12
IUPAC Name2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride
SMILESCc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C18H22FNS.ClH/c1-14-4-10-18(11-5-14)21-12-2-3-16(13-20)15-6-8-17(19)9-7-15;/h4-11,16H,2-3,12-13,20H2,1H3;1H
InChIKeyRMIUGOSLJCFVED-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride (CID 45265536) is 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride is Cc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride?
The InChIKey is RMIUGOSLJCFVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS.ClH/c1-14-4-10-18(11-5-14)21-12-2-3-16(13-20)15-6-8-17(19)9-7-15;/h4-11,16H,2-3,12-13,20H2,1H3;1H.
What are the key properties of 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride?
2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride has a molecular weight of 339.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride is sourced from PubChem (CID 45265536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).