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

C12H10F2N2O2S3 — CID 133428485

IUPAC2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(Sc2nnc(C3CC3)s2)cc1)C(F)F
InChIInChI=1S/C12H10F2N2O2S3/c13-11(14)21(17,18)9-5-3-8(4-6-9)19-12-16-15-10(20-12)7-1-2-7/h3-7,11H,1-2H2
InChIKeyNBIYLMWSFLUTII-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.56
Rot. Bonds5

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

2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole (PubChem CID 133428485) has the molecular formula C12H10F2N2O2S3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
PubChem CID133428485
Molecular FormulaC12H10F2N2O2S3
Molecular Weight348.42 g/mol
Exact Mass347.99
IUPAC Name2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole
SMILESO=S(=O)(c1ccc(Sc2nnc(C3CC3)s2)cc1)C(F)F
InChIInChI=1S/C12H10F2N2O2S3/c13-11(14)21(17,18)9-5-3-8(4-6-9)19-12-16-15-10(20-12)7-1-2-7/h3-7,11H,1-2H2
InChIKeyNBIYLMWSFLUTII-UHFFFAOYSA-N
XLogP3.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-Difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 100675872
2-[4-(Difluoromethylsulfonyl)phenyl]sulfanyl-5-methyl-1,3,4-thiadiazole
CID 133424770
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-[3-(Benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 122159885

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole (CID 133428485) is 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole is O=S(=O)(c1ccc(Sc2nnc(C3CC3)s2)cc1)C(F)F.
What is the InChIKey of 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is NBIYLMWSFLUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S3/c13-11(14)21(17,18)9-5-3-8(4-6-9)19-12-16-15-10(20-12)7-1-2-7/h3-7,11H,1-2H2.
What are the key properties of 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole?
2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 348.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 133428485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).