S-(trityldisulfanyl) ethanethioate

C21H18OS3 — CID 134882126

IUPACS-(trityldisulfanyl) ethanethioate
SMILESCC(=O)SSSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS3/c1-17(22)23-25-24-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyYAJORFSRIOWRPF-UHFFFAOYSA-N
MW382.58 g/mol
LogP6.55
Rot. Bonds6

About S-(trityldisulfanyl) ethanethioate

S-(trityldisulfanyl) ethanethioate (PubChem CID 134882126) has the molecular formula C21H18OS3 and a molecular weight of 382.58 g/mol. Its IUPAC name is S-(trityldisulfanyl) ethanethioate.

Molecular Properties

Compound NameS-(trityldisulfanyl) ethanethioate
PubChem CID134882126
Molecular FormulaC21H18OS3
Molecular Weight382.58 g/mol
Exact Mass382.05
IUPAC NameS-(trityldisulfanyl) ethanethioate
SMILESCC(=O)SSSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS3/c1-17(22)23-25-24-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyYAJORFSRIOWRPF-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(trityldisulfanyl) ethanethioate?
The IUPAC name of S-(trityldisulfanyl) ethanethioate (CID 134882126) is S-(trityldisulfanyl) ethanethioate.
What is the SMILES notation for S-(trityldisulfanyl) ethanethioate?
The canonical SMILES for S-(trityldisulfanyl) ethanethioate is CC(=O)SSSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-(trityldisulfanyl) ethanethioate?
The InChIKey is YAJORFSRIOWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS3/c1-17(22)23-25-24-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3.
What are the key properties of S-(trityldisulfanyl) ethanethioate?
S-(trityldisulfanyl) ethanethioate has a molecular weight of 382.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trityldisulfanyl) ethanethioate is sourced from PubChem (CID 134882126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).