S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate

C21H16FIOS — CID 138984915

IUPACS-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate
SMILESCc1cccc(I)c1-c1c(C)cccc1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16FIOS/c1-13-5-3-7-17(23)19(13)20-14(2)6-4-8-18(20)25-21(24)15-9-11-16(22)12-10-15/h3-12H,1-2H3
InChIKeyCUZOSBNHZWHVAT-UHFFFAOYSA-N
MW462.33 g/mol
LogP6.65
Rot. Bonds3

About S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate

S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate (PubChem CID 138984915) has the molecular formula C21H16FIOS and a molecular weight of 462.33 g/mol. Its IUPAC name is S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate
PubChem CID138984915
Molecular FormulaC21H16FIOS
Molecular Weight462.33 g/mol
Exact Mass462.00
IUPAC NameS-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate
SMILESCc1cccc(I)c1-c1c(C)cccc1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16FIOS/c1-13-5-3-7-17(23)19(13)20-14(2)6-4-8-18(20)25-21(24)15-9-11-16(22)12-10-15/h3-12H,1-2H3
InChIKeyCUZOSBNHZWHVAT-UHFFFAOYSA-N
XLogP6.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate (CID 138984915) is S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate is Cc1cccc(I)c1-c1c(C)cccc1SC(=O)c1ccc(F)cc1.
What is the InChIKey of S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate?
The InChIKey is CUZOSBNHZWHVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FIOS/c1-13-5-3-7-17(23)19(13)20-14(2)6-4-8-18(20)25-21(24)15-9-11-16(22)12-10-15/h3-12H,1-2H3.
What are the key properties of S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate?
S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate has a molecular weight of 462.33 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 138984915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).