2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole

C10H8F2N2O2S3 — CID 133424770

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccc(S(=O)(=O)C(F)F)cc2)s1
InChIInChI=1S/C10H8F2N2O2S3/c1-6-13-14-10(17-6)18-7-2-4-8(5-3-7)19(15,16)9(11)12/h2-5,9H,1H3
InChIKeyYIFCVUFMMJIETG-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.99
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole

2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole (PubChem CID 133424770) has the molecular formula C10H8F2N2O2S3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
PubChem CID133424770
Molecular FormulaC10H8F2N2O2S3
Molecular Weight322.38 g/mol
Exact Mass321.97
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccc(S(=O)(=O)C(F)F)cc2)s1
InChIInChI=1S/C10H8F2N2O2S3/c1-6-13-14-10(17-6)18-7-2-4-8(5-3-7)19(15,16)9(11)12/h2-5,9H,1H3
InChIKeyYIFCVUFMMJIETG-UHFFFAOYSA-N
XLogP2.99
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 22084327
2-(Benzenesulfinyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 141336300
2-Ethylsulfanyl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
CID 51114214
2-[(2,5-Difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 100675872
2,4-difluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzenesulfonamide
CID 129610772
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-ethylsulfanyl-1,3,4-thiadiazole
CID 133425696
2-Cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
CID 133428485
2-[3-(Benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 3633311
2-[(E)-3-(benzenesulfonyl)prop-2-enyl]sulfanyl-5-methyl-1,3,4-thiadiazole
CID 5880943
2-[2-(Benzenesulfonyl)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 41957878
2-Chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80606544
2-[3-(Benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 122159885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole (CID 133424770) is 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole is Cc1nnc(Sc2ccc(S(=O)(=O)C(F)F)cc2)s1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole?
The InChIKey is YIFCVUFMMJIETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S3/c1-6-13-14-10(17-6)18-7-2-4-8(5-3-7)19(15,16)9(11)12/h2-5,9H,1H3.
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole?
2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole has a molecular weight of 322.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 133424770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).