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

C9H13F3N2OS3 — CID 71004645

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol
SMILESCc1nnc(C(C)(CO)SCCSC(F)(F)F)s1
InChIInChI=1S/C9H13F3N2OS3/c1-6-13-14-7(18-6)8(2,5-15)16-3-4-17-9(10,11)12/h15H,3-5H2,1-2H3
InChIKeyPAMKYACNVGOIJK-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.04
Rot. Bonds6

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

2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol (PubChem CID 71004645) has the molecular formula C9H13F3N2OS3 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol
PubChem CID71004645
Molecular FormulaC9H13F3N2OS3
Molecular Weight318.41 g/mol
Exact Mass318.01
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol
SMILESCc1nnc(C(C)(CO)SCCSC(F)(F)F)s1
InChIInChI=1S/C9H13F3N2OS3/c1-6-13-14-7(18-6)8(2,5-15)16-3-4-17-9(10,11)12/h15H,3-5H2,1-2H3
InChIKeyPAMKYACNVGOIJK-UHFFFAOYSA-N
XLogP3.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.04
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-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol (CID 71004645) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol is Cc1nnc(C(C)(CO)SCCSC(F)(F)F)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol?
The InChIKey is PAMKYACNVGOIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS3/c1-6-13-14-7(18-6)8(2,5-15)16-3-4-17-9(10,11)12/h15H,3-5H2,1-2H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol has a molecular weight of 318.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 71004645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).