5-phenylsulfanyl-2,1,3-benzothiadiazole

C12H8N2S2 — CID 160589447

IUPAC5-phenylsulfanyl-2,1,3-benzothiadiazole
SMILESc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H8N2S2/c1-2-4-9(5-3-1)15-10-6-7-11-12(8-10)14-16-13-11/h1-8H
InChIKeyRCUUIVCNZCBAHX-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.84
Rot. Bonds2

About 5-phenylsulfanyl-2,1,3-benzothiadiazole

5-phenylsulfanyl-2,1,3-benzothiadiazole (PubChem CID 160589447) has the molecular formula C12H8N2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-phenylsulfanyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-phenylsulfanyl-2,1,3-benzothiadiazole
PubChem CID160589447
Molecular FormulaC12H8N2S2
Molecular Weight244.34 g/mol
Exact Mass244.01
IUPAC Name5-phenylsulfanyl-2,1,3-benzothiadiazole
SMILESc1ccc(Sc2ccc3nsnc3c2)cc1
InChIInChI=1S/C12H8N2S2/c1-2-4-9(5-3-1)15-10-6-7-11-12(8-10)14-16-13-11/h1-8H
InChIKeyRCUUIVCNZCBAHX-UHFFFAOYSA-N
XLogP3.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 797935
N-[3-(methylthio)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3245691
5-(4-Fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158170091
N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide
CID 838820
N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 1354633
2,1,3-Benzothiadiazole-5,6-dithiol
CID 136186367
[1,3]Dithiolo[4,5-f][2,1,3]benzothiadiazole-6-thione
CID 139252397
2-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 158064802
5-(2-Methylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158697635
4-(2,1,3-Benzothiadiazol-5-ylsulfanyl)aniline
CID 160056959
5-(4-Methylphenyl)sulfanyl-2,1,3-benzothiadiazole
CID 160187458
5-Benzylsulfanyl-2,1,3-benzothiadiazole
CID 161635826

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-phenylsulfanyl-2,1,3-benzothiadiazole (CID 160589447) is 5-phenylsulfanyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-phenylsulfanyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-phenylsulfanyl-2,1,3-benzothiadiazole is c1ccc(Sc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-phenylsulfanyl-2,1,3-benzothiadiazole?
The InChIKey is RCUUIVCNZCBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S2/c1-2-4-9(5-3-1)15-10-6-7-11-12(8-10)14-16-13-11/h1-8H.
What are the key properties of 5-phenylsulfanyl-2,1,3-benzothiadiazole?
5-phenylsulfanyl-2,1,3-benzothiadiazole has a molecular weight of 244.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 160589447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).