(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine

C26H39NO2S — CID 155416064

IUPAC(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine
SMILESN[C@H](COCCCCCCCCCCOCCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H39NO2S/c27-26(30-25-17-11-8-12-18-25)23-29-21-14-6-4-2-1-3-5-13-20-28-22-19-24-15-9-7-10-16-24/h7-12,15-18,26H,1-6,13-14,19-23,27H2/t26-/m0/s1
InChIKeyVJJVAHXXXUAAIT-SANMLTNESA-N
MW429.67 g/mol
LogP6.46
Rot. Bonds18

About (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine

(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine (PubChem CID 155416064) has the molecular formula C26H39NO2S and a molecular weight of 429.67 g/mol. Its IUPAC name is (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine.

Molecular Properties

Compound Name(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine
PubChem CID155416064
Molecular FormulaC26H39NO2S
Molecular Weight429.67 g/mol
Exact Mass429.27
IUPAC Name(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine
SMILESN[C@H](COCCCCCCCCCCOCCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H39NO2S/c27-26(30-25-17-11-8-12-18-25)23-29-21-14-6-4-2-1-3-5-13-20-28-22-19-24-15-9-7-10-16-24/h7-12,15-18,26H,1-6,13-14,19-23,27H2/t26-/m0/s1
InChIKeyVJJVAHXXXUAAIT-SANMLTNESA-N
XLogP6.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 56.46
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 (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine?
The IUPAC name of (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine (CID 155416064) is (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine.
What is the SMILES notation for (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine?
The canonical SMILES for (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine is N[C@H](COCCCCCCCCCCOCCc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine?
The InChIKey is VJJVAHXXXUAAIT-SANMLTNESA-N. The full InChI is InChI=1S/C26H39NO2S/c27-26(30-25-17-11-8-12-18-25)23-29-21-14-6-4-2-1-3-5-13-20-28-22-19-24-15-9-7-10-16-24/h7-12,15-18,26H,1-6,13-14,19-23,27H2/t26-/m0/s1.
What are the key properties of (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine?
(1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine has a molecular weight of 429.67 g/mol, XLogP of 6.46, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[10-(2-phenylethoxy)decoxy]-1-phenylsulfanylethanamine is sourced from PubChem (CID 155416064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).