2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

C12H12F2N2O2S2 — CID 167988007

IUPAC2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESCc1ccccc1CS(=O)(=O)Cc1nnc(C(F)F)s1
InChIInChI=1S/C12H12F2N2O2S2/c1-8-4-2-3-5-9(8)6-20(17,18)7-10-15-16-12(19-10)11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyAPFCQXGHTGRWDA-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.90
Rot. Bonds5

About 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 167988007) has the molecular formula C12H12F2N2O2S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
PubChem CID167988007
Molecular FormulaC12H12F2N2O2S2
Molecular Weight318.37 g/mol
Exact Mass318.03
IUPAC Name2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESCc1ccccc1CS(=O)(=O)Cc1nnc(C(F)F)s1
InChIInChI=1S/C12H12F2N2O2S2/c1-8-4-2-3-5-9(8)6-20(17,18)7-10-15-16-12(19-10)11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyAPFCQXGHTGRWDA-UHFFFAOYSA-N
XLogP2.90
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (CID 167988007) is 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is Cc1ccccc1CS(=O)(=O)Cc1nnc(C(F)F)s1.
What is the InChIKey of 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is APFCQXGHTGRWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S2/c1-8-4-2-3-5-9(8)6-20(17,18)7-10-15-16-12(19-10)11(13)14/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 318.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 167988007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).