2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole

C14H16F2N2O2S2 — CID 167766009

IUPAC2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2nnc(C(F)F)s2)cc1
InChIInChI=1S/C14H16F2N2O2S2/c1-14(2,3)9-4-6-10(7-5-9)22(19,20)8-11-17-18-13(21-11)12(15)16/h4-7,12H,8H2,1-3H3
InChIKeyZAVISHPBGBQGKH-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.75
Rot. Bonds4

About 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole

2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 167766009) has the molecular formula C14H16F2N2O2S2 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID167766009
Molecular FormulaC14H16F2N2O2S2
Molecular Weight346.42 g/mol
Exact Mass346.06
IUPAC Name2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2nnc(C(F)F)s2)cc1
InChIInChI=1S/C14H16F2N2O2S2/c1-14(2,3)9-4-6-10(7-5-9)22(19,20)8-11-17-18-13(21-11)12(15)16/h4-7,12H,8H2,1-3H3
InChIKeyZAVISHPBGBQGKH-UHFFFAOYSA-N
XLogP3.75
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole (CID 167766009) is 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole is CC(C)(C)c1ccc(S(=O)(=O)Cc2nnc(C(F)F)s2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is ZAVISHPBGBQGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S2/c1-14(2,3)9-4-6-10(7-5-9)22(19,20)8-11-17-18-13(21-11)12(15)16/h4-7,12H,8H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole?
2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 346.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 167766009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).