5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

C14H6F2N2S3 — CID 66780891

IUPAC5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H6F2N2S3/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-6H
InChIKeyRPNSKYSAQNIXOK-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.43
Rot. Bonds2

About 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 66780891) has the molecular formula C14H6F2N2S3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID66780891
Molecular FormulaC14H6F2N2S3
Molecular Weight336.41 g/mol
Exact Mass335.97
IUPAC Name5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H6F2N2S3/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-6H
InChIKeyRPNSKYSAQNIXOK-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (CID 66780891) is 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is Fc1c(F)c(-c2cccs2)c2nsnc2c1-c1cccs1.
What is the InChIKey of 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is RPNSKYSAQNIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F2N2S3/c15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-6H.
What are the key properties of 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 336.41 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 66780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).