3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene

C11H10FIS3 — CID 134890345

IUPAC3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCSC1=S(I)SC(c2ccc(F)cc2)=C1C
InChIInChI=1S/C11H10FIS3/c1-7-10(15-16(13)11(7)14-2)8-3-5-9(12)6-4-8/h3-6H,1-2H3
InChIKeyFJJTXHFKQLELTI-UHFFFAOYSA-N
MW384.30 g/mol
LogP5.33
Rot. Bonds1

About 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene

3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene (PubChem CID 134890345) has the molecular formula C11H10FIS3 and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene
PubChem CID134890345
Molecular FormulaC11H10FIS3
Molecular Weight384.30 g/mol
Exact Mass383.90
IUPAC Name3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCSC1=S(I)SC(c2ccc(F)cc2)=C1C
InChIInChI=1S/C11H10FIS3/c1-7-10(15-16(13)11(7)14-2)8-3-5-9(12)6-4-8/h3-6H,1-2H3
InChIKeyFJJTXHFKQLELTI-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene?
The IUPAC name of 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene (CID 134890345) is 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene.
What is the SMILES notation for 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene?
The canonical SMILES for 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene is CSC1=S(I)SC(c2ccc(F)cc2)=C1C.
What is the InChIKey of 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene?
The InChIKey is FJJTXHFKQLELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIS3/c1-7-10(15-16(13)11(7)14-2)8-3-5-9(12)6-4-8/h3-6H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene?
3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene has a molecular weight of 384.30 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene is sourced from PubChem (CID 134890345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).