[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid

C6H4F3NS3 — CID 88615759

IUPAC[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
SMILESFC(F)(F)c1csc(NC(=S)S)c1
InChIInChI=1S/C6H4F3NS3/c7-6(8,9)3-1-4(13-2-3)10-5(11)12/h1-2H,(H2,10,11,12)
InChIKeyOPLSOUANFOOATA-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.39
Rot. Bonds1

About [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid

[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid (PubChem CID 88615759) has the molecular formula C6H4F3NS3 and a molecular weight of 243.30 g/mol. Its IUPAC name is [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid.

Molecular Properties

Compound Name[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
PubChem CID88615759
Molecular FormulaC6H4F3NS3
Molecular Weight243.30 g/mol
Exact Mass242.95
IUPAC Name[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
SMILESFC(F)(F)c1csc(NC(=S)S)c1
InChIInChI=1S/C6H4F3NS3/c7-6(8,9)3-1-4(13-2-3)10-5(11)12/h1-2H,(H2,10,11,12)
InChIKeyOPLSOUANFOOATA-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
The IUPAC name of [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid (CID 88615759) is [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid.
What is the SMILES notation for [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
The canonical SMILES for [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid is FC(F)(F)c1csc(NC(=S)S)c1.
What is the InChIKey of [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
The InChIKey is OPLSOUANFOOATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NS3/c7-6(8,9)3-1-4(13-2-3)10-5(11)12/h1-2H,(H2,10,11,12).
What are the key properties of [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid has a molecular weight of 243.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid is sourced from PubChem (CID 88615759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).