ethyl(trifluoromethyl)carbamothioic S-acid

C4H6F3NOS — CID 88593111

IUPACethyl(trifluoromethyl)carbamothioic S-acid
SMILESCCN(C(=O)S)C(F)(F)F
InChIInChI=1S/C4H6F3NOS/c1-2-8(3(9)10)4(5,6)7/h2H2,1H3,(H,9,10)
InChIKeyDTIFUXGUJAHRJE-UHFFFAOYSA-N
MW173.16 g/mol
LogP1.88
Rot. Bonds1

About ethyl(trifluoromethyl)carbamothioic S-acid

ethyl(trifluoromethyl)carbamothioic S-acid (PubChem CID 88593111) has the molecular formula C4H6F3NOS and a molecular weight of 173.16 g/mol. Its IUPAC name is ethyl(trifluoromethyl)carbamothioic S-acid.

Molecular Properties

Compound Nameethyl(trifluoromethyl)carbamothioic S-acid
PubChem CID88593111
Molecular FormulaC4H6F3NOS
Molecular Weight173.16 g/mol
Exact Mass173.01
IUPAC Nameethyl(trifluoromethyl)carbamothioic S-acid
SMILESCCN(C(=O)S)C(F)(F)F
InChIInChI=1S/C4H6F3NOS/c1-2-8(3(9)10)4(5,6)7/h2H2,1H3,(H,9,10)
InChIKeyDTIFUXGUJAHRJE-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl(trifluoromethyl)carbamothioic S-acid?
The IUPAC name of ethyl(trifluoromethyl)carbamothioic S-acid (CID 88593111) is ethyl(trifluoromethyl)carbamothioic S-acid.
What is the SMILES notation for ethyl(trifluoromethyl)carbamothioic S-acid?
The canonical SMILES for ethyl(trifluoromethyl)carbamothioic S-acid is CCN(C(=O)S)C(F)(F)F.
What is the InChIKey of ethyl(trifluoromethyl)carbamothioic S-acid?
The InChIKey is DTIFUXGUJAHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NOS/c1-2-8(3(9)10)4(5,6)7/h2H2,1H3,(H,9,10).
What are the key properties of ethyl(trifluoromethyl)carbamothioic S-acid?
ethyl(trifluoromethyl)carbamothioic S-acid has a molecular weight of 173.16 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trifluoromethyl)carbamothioic S-acid is sourced from PubChem (CID 88593111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).