1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol

C25H28ClNOS2 — CID 44522759

IUPAC1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(SCCSc2ccccc2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClNOS2/c1-19(27-18-25(28)21-6-5-7-22(26)17-21)16-20-10-12-24(13-11-20)30-15-14-29-23-8-3-2-4-9-23/h2-13,17,19,25,27-28H,14-16,18H2,1H3
InChIKeyLQGDEIMFECMAKH-UHFFFAOYSA-N
MW458.09 g/mol
LogP6.48
Rot. Bonds11

About 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol

1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol (PubChem CID 44522759) has the molecular formula C25H28ClNOS2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol
PubChem CID44522759
Molecular FormulaC25H28ClNOS2
Molecular Weight458.09 g/mol
Exact Mass457.13
IUPAC Name1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(SCCSc2ccccc2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClNOS2/c1-19(27-18-25(28)21-6-5-7-22(26)17-21)16-20-10-12-24(13-11-20)30-15-14-29-23-8-3-2-4-9-23/h2-13,17,19,25,27-28H,14-16,18H2,1H3
InChIKeyLQGDEIMFECMAKH-UHFFFAOYSA-N
XLogP6.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 56.48
H-Bond Donors ≤ 52
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-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol (CID 44522759) is 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol is CC(Cc1ccc(SCCSc2ccccc2)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol?
The InChIKey is LQGDEIMFECMAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNOS2/c1-19(27-18-25(28)21-6-5-7-22(26)17-21)16-20-10-12-24(13-11-20)30-15-14-29-23-8-3-2-4-9-23/h2-13,17,19,25,27-28H,14-16,18H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol?
1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol has a molecular weight of 458.09 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol is sourced from PubChem (CID 44522759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).