1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol

C16H26FNOS2 — CID 70388861

IUPAC1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
SMILESCCCSCCCN(C)CC(O)CSc1ccc(F)cc1
InChIInChI=1S/C16H26FNOS2/c1-3-10-20-11-4-9-18(2)12-15(19)13-21-16-7-5-14(17)6-8-16/h5-8,15,19H,3-4,9-13H2,1-2H3
InChIKeyBWOQBEGUTDFDCQ-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.74
Rot. Bonds11

About 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol

1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol (PubChem CID 70388861) has the molecular formula C16H26FNOS2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
PubChem CID70388861
Molecular FormulaC16H26FNOS2
Molecular Weight331.52 g/mol
Exact Mass331.14
IUPAC Name1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
SMILESCCCSCCCN(C)CC(O)CSc1ccc(F)cc1
InChIInChI=1S/C16H26FNOS2/c1-3-10-20-11-4-9-18(2)12-15(19)13-21-16-7-5-14(17)6-8-16/h5-8,15,19H,3-4,9-13H2,1-2H3
InChIKeyBWOQBEGUTDFDCQ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol (CID 70388861) is 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol is CCCSCCCN(C)CC(O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol?
The InChIKey is BWOQBEGUTDFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNOS2/c1-3-10-20-11-4-9-18(2)12-15(19)13-21-16-7-5-14(17)6-8-16/h5-8,15,19H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol?
1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol has a molecular weight of 331.52 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol is sourced from PubChem (CID 70388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).