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

C12H11F2N3O2S3 — CID 57218981

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)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)
InChIKeySEHAPNGAEJQJRP-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.02
Rot. Bonds7

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

2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole (PubChem CID 57218981) has the molecular formula C12H11F2N3O2S3 and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole
PubChem CID57218981
Molecular FormulaC12H11F2N3O2S3
Molecular Weight363.44 g/mol
Exact Mass363.00
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)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)
InChIKeySEHAPNGAEJQJRP-UHFFFAOYSA-N
XLogP4.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
CID 57218980
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
CID 140974497
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
4-(1,3,4-Thiadiazol-2-yl)aniline
CID 83816703
2-(4-Aminophenyl)-5-(2-butyldisulfanyl)-1,3,4-thiadiazole
CID 138454430
4-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline
CID 21157876
4-[5-(3-Fluorophenyl)-1,3,4-thiadiazol-2-yl]phenylamine
CID 49756980
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 64769072

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole (CID 57218981) is 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)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-(sulfinoamino)phenyl]-1,3,4-thiadiazole?
The InChIKey is SEHAPNGAEJQJRP-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole?
2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole has a molecular weight of 363.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-5-[4-(sulfinoamino)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 57218981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).