S-[4-(trifluoromethyl)phenyl] carbamothioate

C8H6F3NOS — CID 14601968

IUPACS-[4-(trifluoromethyl)phenyl] carbamothioate
SMILESNC(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)5-1-3-6(4-2-5)14-7(12)13/h1-4H,(H2,12,13)
InChIKeyHSTYGXGJXFJXAO-UHFFFAOYSA-N
MW221.20 g/mol
LogP2.88
Rot. Bonds1

About S-[4-(trifluoromethyl)phenyl] carbamothioate

S-[4-(trifluoromethyl)phenyl] carbamothioate (PubChem CID 14601968) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] carbamothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] carbamothioate
PubChem CID14601968
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC NameS-[4-(trifluoromethyl)phenyl] carbamothioate
SMILESNC(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)5-1-3-6(4-2-5)14-7(12)13/h1-4H,(H2,12,13)
InChIKeyHSTYGXGJXFJXAO-UHFFFAOYSA-N
XLogP2.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-(trifluoromethyl)phenyl] carbamothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] carbamothioate (CID 14601968) is S-[4-(trifluoromethyl)phenyl] carbamothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] carbamothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] carbamothioate is NC(=O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] carbamothioate?
The InChIKey is HSTYGXGJXFJXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NOS/c9-8(10,11)5-1-3-6(4-2-5)14-7(12)13/h1-4H,(H2,12,13).
What are the key properties of S-[4-(trifluoromethyl)phenyl] carbamothioate?
S-[4-(trifluoromethyl)phenyl] carbamothioate has a molecular weight of 221.20 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] carbamothioate is sourced from PubChem (CID 14601968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).