S-(trifluoromethyl) 3-methylbenzenecarbothioate

C9H7F3OS — CID 132535617

IUPACS-(trifluoromethyl) 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)SC(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-6-3-2-4-7(5-6)8(13)14-9(10,11)12/h2-5H,1H3
InChIKeyFTTREMXNPLMLIC-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.39
Rot. Bonds1

About S-(trifluoromethyl) 3-methylbenzenecarbothioate

S-(trifluoromethyl) 3-methylbenzenecarbothioate (PubChem CID 132535617) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is S-(trifluoromethyl) 3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(trifluoromethyl) 3-methylbenzenecarbothioate
PubChem CID132535617
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC NameS-(trifluoromethyl) 3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)SC(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-6-3-2-4-7(5-6)8(13)14-9(10,11)12/h2-5H,1H3
InChIKeyFTTREMXNPLMLIC-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.39
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-(trifluoromethyl) 3-methylbenzenecarbothioate?
The IUPAC name of S-(trifluoromethyl) 3-methylbenzenecarbothioate (CID 132535617) is S-(trifluoromethyl) 3-methylbenzenecarbothioate.
What is the SMILES notation for S-(trifluoromethyl) 3-methylbenzenecarbothioate?
The canonical SMILES for S-(trifluoromethyl) 3-methylbenzenecarbothioate is Cc1cccc(C(=O)SC(F)(F)F)c1.
What is the InChIKey of S-(trifluoromethyl) 3-methylbenzenecarbothioate?
The InChIKey is FTTREMXNPLMLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-6-3-2-4-7(5-6)8(13)14-9(10,11)12/h2-5H,1H3.
What are the key properties of S-(trifluoromethyl) 3-methylbenzenecarbothioate?
S-(trifluoromethyl) 3-methylbenzenecarbothioate has a molecular weight of 220.22 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trifluoromethyl) 3-methylbenzenecarbothioate is sourced from PubChem (CID 132535617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).