[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol

C10H6ClF3N2OS2 — CID 141117204

IUPAC[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol
SMILESFC(F)(F)Oc1ccc(-c2nsc(CS)n2)cc1Cl
InChIInChI=1S/C10H6ClF3N2OS2/c11-6-3-5(9-15-8(4-18)19-16-9)1-2-7(6)17-10(12,13)14/h1-3,18H,4H2
InChIKeySIQYKXFFZHDJPE-UHFFFAOYSA-N
MW326.75 g/mol
LogP4.19
Rot. Bonds3

About [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol

[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol (PubChem CID 141117204) has the molecular formula C10H6ClF3N2OS2 and a molecular weight of 326.75 g/mol. Its IUPAC name is [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol
PubChem CID141117204
Molecular FormulaC10H6ClF3N2OS2
Molecular Weight326.75 g/mol
Exact Mass325.96
IUPAC Name[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol
SMILESFC(F)(F)Oc1ccc(-c2nsc(CS)n2)cc1Cl
InChIInChI=1S/C10H6ClF3N2OS2/c11-6-3-5(9-15-8(4-18)19-16-9)1-2-7(6)17-10(12,13)14/h1-3,18H,4H2
InChIKeySIQYKXFFZHDJPE-UHFFFAOYSA-N
XLogP4.19
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol?
The IUPAC name of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol (CID 141117204) is [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol.
What is the SMILES notation for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol?
The canonical SMILES for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol is FC(F)(F)Oc1ccc(-c2nsc(CS)n2)cc1Cl.
What is the InChIKey of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol?
The InChIKey is SIQYKXFFZHDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2OS2/c11-6-3-5(9-15-8(4-18)19-16-9)1-2-7(6)17-10(12,13)14/h1-3,18H,4H2.
What are the key properties of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol?
[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol has a molecular weight of 326.75 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol is sourced from PubChem (CID 141117204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).