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

C12H10F2N3O2S3- — CID 57218980

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
SMILESO=S([O-])Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1
InChIInChI=1S/C12H11F2N3O2S3/c13-10(14)2-1-7-20-12-16-15-11(21-12)8-3-5-9(6-4-8)17-22(18)19/h2-6,17H,1,7H2,(H,18,19)/p-1
InChIKeySEHAPNGAEJQJRP-UHFFFAOYSA-M
MW362.43 g/mol
LogP3.67
Rot. Bonds7

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

2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole (PubChem CID 57218980) has the molecular formula C12H10F2N3O2S3- and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
PubChem CID57218980
Molecular FormulaC12H10F2N3O2S3-
Molecular Weight362.43 g/mol
Exact Mass361.99
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
SMILESO=S([O-])Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1
InChIInChI=1S/C12H11F2N3O2S3/c13-10(14)2-1-7-20-12-16-15-11(21-12)8-3-5-9(6-4-8)17-22(18)19/h2-6,17H,1,7H2,(H,18,19)/p-1
InChIKeySEHAPNGAEJQJRP-UHFFFAOYSA-M
XLogP3.67
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 46933658
N-(4-methylphenyl)-1-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 46933806
4,4'-(1,3,4-Thiadiazole-2,5-diyl)dianiline
CID 19360655
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
CID 140974497
2-(1,3,4-Thiadiazol-2-yl)-4-(trifluoromethyl)aniline
CID 141461743
N-[2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 144017504
4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617679
4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617687
[4-[5-(4,4-Difluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-yl]phenyl]sulfamic acid
CID 174378469
2-Ethylthio-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 483872
Butyl-[5-(4-nitro-phenyl)-[1,3,4]thiadiazol-2-yl]-sulfane
CID 13587438
4-(1,3,4-Thiadiazol-2-yl)aniline
CID 83816703

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole (CID 57218980) is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole is O=S([O-])Nc1ccc(-c2nnc(SCCC=C(F)F)s2)cc1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole?
The InChIKey is SEHAPNGAEJQJRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11F2N3O2S3/c13-10(14)2-1-7-20-12-16-15-11(21-12)8-3-5-9(6-4-8)17-22(18)19/h2-6,17H,1,7H2,(H,18,19)/p-1.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole?
2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole has a molecular weight of 362.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 57218980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).