[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

C11H10Cl2O4S3 — CID 134908926

IUPAC[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCSC1=S(O[Cl+3]([O-])([O-])[O-])SC(c2ccc(Cl)cc2)=C1C
InChIInChI=1S/C11H10Cl2O4S3/c1-7-10(8-3-5-9(12)6-4-8)19-20(11(7)18-2)17-13(14,15)16/h3-6H,1-2H3
InChIKeyFTKYNAUFNFQNQI-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.32
Rot. Bonds3

About [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (PubChem CID 134908926) has the molecular formula C11H10Cl2O4S3 and a molecular weight of 373.30 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
PubChem CID134908926
Molecular FormulaC11H10Cl2O4S3
Molecular Weight373.30 g/mol
Exact Mass371.91
IUPAC Name[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCSC1=S(O[Cl+3]([O-])([O-])[O-])SC(c2ccc(Cl)cc2)=C1C
InChIInChI=1S/C11H10Cl2O4S3/c1-7-10(8-3-5-9(12)6-4-8)19-20(11(7)18-2)17-13(14,15)16/h3-6H,1-2H3
InChIKeyFTKYNAUFNFQNQI-UHFFFAOYSA-N
XLogP1.32
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The IUPAC name of [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (CID 134908926) is [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The canonical SMILES for [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is CSC1=S(O[Cl+3]([O-])([O-])[O-])SC(c2ccc(Cl)cc2)=C1C.
What is the InChIKey of [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The InChIKey is FTKYNAUFNFQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O4S3/c1-7-10(8-3-5-9(12)6-4-8)19-20(11(7)18-2)17-13(14,15)16/h3-6H,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate has a molecular weight of 373.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is sourced from PubChem (CID 134908926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).