S-(4-methylphenyl) 4-fluorobenzenecarbothioate

C14H11FOS — CID 829715

IUPACS-(4-methylphenyl) 4-fluorobenzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FOS/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3
InChIKeyDZSLSQJUCOMCHY-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.07
Rot. Bonds2

About S-(4-methylphenyl) 4-fluorobenzenecarbothioate

S-(4-methylphenyl) 4-fluorobenzenecarbothioate (PubChem CID 829715) has the molecular formula C14H11FOS and a molecular weight of 246.31 g/mol. Its IUPAC name is S-(4-methylphenyl) 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 4-fluorobenzenecarbothioate
PubChem CID829715
Molecular FormulaC14H11FOS
Molecular Weight246.31 g/mol
Exact Mass246.05
IUPAC NameS-(4-methylphenyl) 4-fluorobenzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FOS/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3
InChIKeyDZSLSQJUCOMCHY-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 4-fluorobenzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 4-fluorobenzenecarbothioate (CID 829715) is S-(4-methylphenyl) 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 4-fluorobenzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 4-fluorobenzenecarbothioate is Cc1ccc(SC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 4-fluorobenzenecarbothioate?
The InChIKey is DZSLSQJUCOMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FOS/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3.
What are the key properties of S-(4-methylphenyl) 4-fluorobenzenecarbothioate?
S-(4-methylphenyl) 4-fluorobenzenecarbothioate has a molecular weight of 246.31 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 4-fluorobenzenecarbothioate is sourced from PubChem (CID 829715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).