1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol

C6H7F3N2S2 — CID 173277718

IUPAC1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol
SMILESCC(S)Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2S2/c1-3(12)2-4-10-11-5(13-4)6(7,8)9/h3,12H,2H2,1H3
InChIKeyYMQOFYHNXHYHBC-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.42
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol

1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol (PubChem CID 173277718) has the molecular formula C6H7F3N2S2 and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol
PubChem CID173277718
Molecular FormulaC6H7F3N2S2
Molecular Weight228.26 g/mol
Exact Mass228.00
IUPAC Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol
SMILESCC(S)Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2S2/c1-3(12)2-4-10-11-5(13-4)6(7,8)9/h3,12H,2H2,1H3
InChIKeyYMQOFYHNXHYHBC-UHFFFAOYSA-N
XLogP2.42
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol (CID 173277718) is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol is CC(S)Cc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol?
The InChIKey is YMQOFYHNXHYHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S2/c1-3(12)2-4-10-11-5(13-4)6(7,8)9/h3,12H,2H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol?
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol has a molecular weight of 228.26 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-2-thiol is sourced from PubChem (CID 173277718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).