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

C9H10F6N2OS3 — CID 87289388

IUPAC2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCC(CO)(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F6N2OS3/c1-7(4-18,19-2-3-20-9(13,14)15)5-16-17-6(21-5)8(10,11)12/h18H,2-4H2,1H3
InChIKeyDYBUTIOUFAHPNP-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.75
Rot. Bonds6

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

2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 87289388) has the molecular formula C9H10F6N2OS3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID87289388
Molecular FormulaC9H10F6N2OS3
Molecular Weight372.38 g/mol
Exact Mass371.99
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCC(CO)(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F6N2OS3/c1-7(4-18,19-2-3-20-9(13,14)15)5-16-17-6(21-5)8(10,11)12/h18H,2-4H2,1H3
InChIKeyDYBUTIOUFAHPNP-UHFFFAOYSA-N
XLogP3.75
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 87289388) is 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol is CC(CO)(SCCSC(F)(F)F)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is DYBUTIOUFAHPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N2OS3/c1-7(4-18,19-2-3-20-9(13,14)15)5-16-17-6(21-5)8(10,11)12/h18H,2-4H2,1H3.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol?
2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 372.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 87289388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).