7-amino-1-tritylsulfanylheptan-2-one

C26H29NOS — CID 67006851

IUPAC7-amino-1-tritylsulfanylheptan-2-one
SMILESNCCCCCC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NOS/c27-20-12-4-11-19-25(28)21-29-26(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,27H2
InChIKeyQECVJKVPWWALLJ-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.80
Rot. Bonds11

About 7-amino-1-tritylsulfanylheptan-2-one

7-amino-1-tritylsulfanylheptan-2-one (PubChem CID 67006851) has the molecular formula C26H29NOS and a molecular weight of 403.59 g/mol. Its IUPAC name is 7-amino-1-tritylsulfanylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-tritylsulfanylheptan-2-one
PubChem CID67006851
Molecular FormulaC26H29NOS
Molecular Weight403.59 g/mol
Exact Mass403.20
IUPAC Name7-amino-1-tritylsulfanylheptan-2-one
SMILESNCCCCCC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NOS/c27-20-12-4-11-19-25(28)21-29-26(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,27H2
InChIKeyQECVJKVPWWALLJ-UHFFFAOYSA-N
XLogP5.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

S-Tritylcysteamine
CID 262764
(2R)-2-amino-3-((triphenylmethyl)sulfanyl)propanamide
CID 44432703
1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone
CID 57326580
3-(Tritylthio)propylamine
CID 24806228
4-[(Triphenylmethyl)sulfanyl]butan-1-amine
CID 24806229
1-[4-[2-Aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
CID 57326676
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560596
2-(1,1,2-Triphenylethylsulfanyl)ethanamine
CID 66572336
(2R)-2-azaniumyl-3-tritylsulfanylpropanoate
CID 7058066
2-(Tritylthio)ethylamine hydrochloride
CID 18427267
2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
CID 72200771
2-(Tritylsulfanyl)acetamide
CID 618188

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-tritylsulfanylheptan-2-one?
The IUPAC name of 7-amino-1-tritylsulfanylheptan-2-one (CID 67006851) is 7-amino-1-tritylsulfanylheptan-2-one.
What is the SMILES notation for 7-amino-1-tritylsulfanylheptan-2-one?
The canonical SMILES for 7-amino-1-tritylsulfanylheptan-2-one is NCCCCCC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-amino-1-tritylsulfanylheptan-2-one?
The InChIKey is QECVJKVPWWALLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NOS/c27-20-12-4-11-19-25(28)21-29-26(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18H,4,11-12,19-21,27H2.
What are the key properties of 7-amino-1-tritylsulfanylheptan-2-one?
7-amino-1-tritylsulfanylheptan-2-one has a molecular weight of 403.59 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-tritylsulfanylheptan-2-one is sourced from PubChem (CID 67006851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).