2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine

C27H25NS — CID 57380651

IUPAC2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25NS/c28-20-21-29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19H,20-21,28H2
InChIKeyWZSGPUWMRRRIGF-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.34
Rot. Bonds7

About 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine

2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine (PubChem CID 57380651) has the molecular formula C27H25NS and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine
PubChem CID57380651
Molecular FormulaC27H25NS
Molecular Weight395.57 g/mol
Exact Mass395.17
IUPAC Name2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25NS/c28-20-21-29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19H,20-21,28H2
InChIKeyWZSGPUWMRRRIGF-UHFFFAOYSA-N
XLogP6.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine?
The IUPAC name of 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine (CID 57380651) is 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine.
What is the SMILES notation for 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine?
The canonical SMILES for 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine is NCCSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine?
The InChIKey is WZSGPUWMRRRIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NS/c28-20-21-29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19H,20-21,28H2.
What are the key properties of 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine?
2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine has a molecular weight of 395.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine is sourced from PubChem (CID 57380651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).