2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole

C13H22F2N2S — CID 170120734

IUPAC2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1nnc(C(F)F)s1
InChIInChI=1S/C13H22F2N2S/c1-4-6-7-8-9-13(3,5-2)12-17-16-11(18-12)10(14)15/h10H,4-9H2,1-3H3
InChIKeyBQVBEOQALZOEHG-UHFFFAOYSA-N
MW276.40 g/mol
LogP5.11
Rot. Bonds8

About 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole

2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole (PubChem CID 170120734) has the molecular formula C13H22F2N2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole
PubChem CID170120734
Molecular FormulaC13H22F2N2S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1nnc(C(F)F)s1
InChIInChI=1S/C13H22F2N2S/c1-4-6-7-8-9-13(3,5-2)12-17-16-11(18-12)10(14)15/h10H,4-9H2,1-3H3
InChIKeyBQVBEOQALZOEHG-UHFFFAOYSA-N
XLogP5.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole (CID 170120734) is 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole is CCCCCCC(C)(CC)c1nnc(C(F)F)s1.
What is the InChIKey of 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole?
The InChIKey is BQVBEOQALZOEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2S/c1-4-6-7-8-9-13(3,5-2)12-17-16-11(18-12)10(14)15/h10H,4-9H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole?
2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole has a molecular weight of 276.40 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 170120734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).