5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C16H16F2N2S2 — CID 122207509

IUPAC5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(-c2c(F)c(F)cc3nsnc23)s1
InChIInChI=1S/C16H16F2N2S2/c1-2-3-4-5-6-10-7-8-13(21-10)14-15(18)11(17)9-12-16(14)20-22-19-12/h7-9H,2-6H2,1H3
InChIKeyFLEMSIVXLPWGSW-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.82
Rot. Bonds6

About 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 122207509) has the molecular formula C16H16F2N2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID122207509
Molecular FormulaC16H16F2N2S2
Molecular Weight338.45 g/mol
Exact Mass338.07
IUPAC Name5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(-c2c(F)c(F)cc3nsnc23)s1
InChIInChI=1S/C16H16F2N2S2/c1-2-3-4-5-6-10-7-8-13(21-10)14-15(18)11(17)9-12-16(14)20-22-19-12/h7-9H,2-6H2,1H3
InChIKeyFLEMSIVXLPWGSW-UHFFFAOYSA-N
XLogP5.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 122207509) is 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1ccc(-c2c(F)c(F)cc3nsnc23)s1.
What is the InChIKey of 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is FLEMSIVXLPWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S2/c1-2-3-4-5-6-10-7-8-13(21-10)14-15(18)11(17)9-12-16(14)20-22-19-12/h7-9H,2-6H2,1H3.
What are the key properties of 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 338.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122207509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).