3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol

C16H26FNOS2 — CID 70388863

IUPAC3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol
SMILESCCCSCCCN(C)C(O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H26FNOS2/c1-3-11-20-12-4-10-18(2)16(19)9-13-21-15-7-5-14(17)6-8-15/h5-8,16,19H,3-4,9-13H2,1-2H3
InChIKeyZBPHQBOKLJUNAH-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.09
Rot. Bonds11

About 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol

3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol (PubChem CID 70388863) has the molecular formula C16H26FNOS2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol
PubChem CID70388863
Molecular FormulaC16H26FNOS2
Molecular Weight331.52 g/mol
Exact Mass331.14
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol
SMILESCCCSCCCN(C)C(O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H26FNOS2/c1-3-11-20-12-4-10-18(2)16(19)9-13-21-15-7-5-14(17)6-8-15/h5-8,16,19H,3-4,9-13H2,1-2H3
InChIKeyZBPHQBOKLJUNAH-UHFFFAOYSA-N
XLogP4.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol (CID 70388863) is 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol is CCCSCCCN(C)C(O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol?
The InChIKey is ZBPHQBOKLJUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNOS2/c1-3-11-20-12-4-10-18(2)16(19)9-13-21-15-7-5-14(17)6-8-15/h5-8,16,19H,3-4,9-13H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol?
3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol has a molecular weight of 331.52 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol is sourced from PubChem (CID 70388863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).