[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate

C18H22S8 — CID 20732719

IUPAC[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate
SMILESCC(=S)SCc1cc(CSC(C)=S)c(CSC(C)=S)cc1CSC(C)=S
InChIInChI=1S/C18H22S8/c1-11(19)23-7-15-5-17(9-25-13(3)21)18(10-26-14(4)22)6-16(15)8-24-12(2)20/h5-6H,7-10H2,1-4H3
InChIKeyPHVYRQYWOXZVFC-UHFFFAOYSA-N
MW494.91 g/mol
LogP8.01
Rot. Bonds8

About [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate

[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate (PubChem CID 20732719) has the molecular formula C18H22S8 and a molecular weight of 494.91 g/mol. Its IUPAC name is [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate.

Molecular Properties

Compound Name[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate
PubChem CID20732719
Molecular FormulaC18H22S8
Molecular Weight494.91 g/mol
Exact Mass493.95
IUPAC Name[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate
SMILESCC(=S)SCc1cc(CSC(C)=S)c(CSC(C)=S)cc1CSC(C)=S
InChIInChI=1S/C18H22S8/c1-11(19)23-7-15-5-17(9-25-13(3)21)18(10-26-14(4)22)6-16(15)8-24-12(2)20/h5-6H,7-10H2,1-4H3
InChIKeyPHVYRQYWOXZVFC-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate?
The IUPAC name of [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate (CID 20732719) is [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate.
What is the SMILES notation for [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate?
The canonical SMILES for [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate is CC(=S)SCc1cc(CSC(C)=S)c(CSC(C)=S)cc1CSC(C)=S.
What is the InChIKey of [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate?
The InChIKey is PHVYRQYWOXZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S8/c1-11(19)23-7-15-5-17(9-25-13(3)21)18(10-26-14(4)22)6-16(15)8-24-12(2)20/h5-6H,7-10H2,1-4H3.
What are the key properties of [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate?
[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate has a molecular weight of 494.91 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate is sourced from PubChem (CID 20732719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).