3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol

C6H7F3N2OS2 — CID 114449825

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2OS2/c7-6(8,9)4-10-11-5(14-4)13-3-1-2-12/h12H,1-3H2
InChIKeyCSXVZBIXQCLZOS-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.03
Rot. Bonds4

About 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (PubChem CID 114449825) has the molecular formula C6H7F3N2OS2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
PubChem CID114449825
Molecular FormulaC6H7F3N2OS2
Molecular Weight244.26 g/mol
Exact Mass244.00
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H7F3N2OS2/c7-6(8,9)4-10-11-5(14-4)13-3-1-2-12/h12H,1-3H2
InChIKeyCSXVZBIXQCLZOS-UHFFFAOYSA-N
XLogP2.03
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (CID 114449825) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is OCCCSc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The InChIKey is CSXVZBIXQCLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2OS2/c7-6(8,9)4-10-11-5(14-4)13-3-1-2-12/h12H,1-3H2.
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol has a molecular weight of 244.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 114449825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).