2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole

C12H9F2N3O2S3 — CID 140974497

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
SMILESO=S(=O)=Nc1ccccc1-c1nnc(SCCC=C(F)F)s1
InChIInChI=1S/C12H9F2N3O2S3/c13-10(14)6-3-7-20-12-16-15-11(21-12)8-4-1-2-5-9(8)17-22(18)19/h1-2,4-6H,3,7H2
InChIKeyWRZCUDGRXNPUCI-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.16
Rot. Bonds6

About 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole

2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole (PubChem CID 140974497) has the molecular formula C12H9F2N3O2S3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
PubChem CID140974497
Molecular FormulaC12H9F2N3O2S3
Molecular Weight361.42 g/mol
Exact Mass360.98
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
SMILESO=S(=O)=Nc1ccccc1-c1nnc(SCCC=C(F)F)s1
InChIInChI=1S/C12H9F2N3O2S3/c13-10(14)6-3-7-20-12-16-15-11(21-12)8-4-1-2-5-9(8)17-22(18)19/h1-2,4-6H,3,7H2
InChIKeyWRZCUDGRXNPUCI-UHFFFAOYSA-N
XLogP4.16
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethylsulfonylethylsulfanyl)-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 44448766
2-(2-Ethylsulfanylethylsulfanyl)-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 44448829
2-Methylthio-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 483868
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
CID 57218980
N-[2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 144017504
[4-[5-(4,4-Difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid
CID 174378469
2-Ethylsulfonyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 474748
2-Ethylthio-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 483869
2-(4-Aminophenyl)-5-(2-butyldisulfanyl)-1,3,4-thiadiazole
CID 138454430
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole
CID 57218981
4-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 60877509
3-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 63331765

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole (CID 140974497) is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole is O=S(=O)=Nc1ccccc1-c1nnc(SCCC=C(F)F)s1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole?
The InChIKey is WRZCUDGRXNPUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2S3/c13-10(14)6-3-7-20-12-16-15-11(21-12)8-4-1-2-5-9(8)17-22(18)19/h1-2,4-6H,3,7H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole?
2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole has a molecular weight of 361.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 140974497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).