4-tritylsulfanylbutan-1-amine

C23H25NS — CID 24806229

IUPAC4-tritylsulfanylbutan-1-amine
SMILESNCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NS/c24-18-10-11-19-25-23(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19,24H2
InChIKeyURFDSBVLFXVQNA-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.45
Rot. Bonds8

About 4-tritylsulfanylbutan-1-amine

4-tritylsulfanylbutan-1-amine (PubChem CID 24806229) has the molecular formula C23H25NS and a molecular weight of 347.53 g/mol. Its IUPAC name is 4-tritylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4-tritylsulfanylbutan-1-amine
PubChem CID24806229
Molecular FormulaC23H25NS
Molecular Weight347.53 g/mol
Exact Mass347.17
IUPAC Name4-tritylsulfanylbutan-1-amine
SMILESNCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NS/c24-18-10-11-19-25-23(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19,24H2
InChIKeyURFDSBVLFXVQNA-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tritylsulfanylbutan-1-amine?
The IUPAC name of 4-tritylsulfanylbutan-1-amine (CID 24806229) is 4-tritylsulfanylbutan-1-amine.
What is the SMILES notation for 4-tritylsulfanylbutan-1-amine?
The canonical SMILES for 4-tritylsulfanylbutan-1-amine is NCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-tritylsulfanylbutan-1-amine?
The InChIKey is URFDSBVLFXVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NS/c24-18-10-11-19-25-23(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19,24H2.
What are the key properties of 4-tritylsulfanylbutan-1-amine?
4-tritylsulfanylbutan-1-amine has a molecular weight of 347.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritylsulfanylbutan-1-amine is sourced from PubChem (CID 24806229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).