2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione

C16H12FNS2 — CID 21408481

IUPAC2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc(-c2csc(=S)[nH]2)cc1.Fc1cc2ccc1=2
InChIInChI=1S/C10H9NS2.C6H3F/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9;7-6-3-4-1-2-5(4)6/h2-6H,1H3,(H,11,12);1-3H
InChIKeyQELLSYZXVAECSD-UHFFFAOYSA-N
MW301.41 g/mol
LogP5.21
Rot. Bonds1

About 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione

2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione (PubChem CID 21408481) has the molecular formula C16H12FNS2 and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione
PubChem CID21408481
Molecular FormulaC16H12FNS2
Molecular Weight301.41 g/mol
Exact Mass301.04
IUPAC Name2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc(-c2csc(=S)[nH]2)cc1.Fc1cc2ccc1=2
InChIInChI=1S/C10H9NS2.C6H3F/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9;7-6-3-4-1-2-5(4)6/h2-6H,1H3,(H,11,12);1-3H
InChIKeyQELLSYZXVAECSD-UHFFFAOYSA-N
XLogP5.21
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione (CID 21408481) is 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione is Cc1ccc(-c2csc(=S)[nH]2)cc1.Fc1cc2ccc1=2.
What is the InChIKey of 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is QELLSYZXVAECSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2.C6H3F/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9;7-6-3-4-1-2-5(4)6/h2-6H,1H3,(H,11,12);1-3H.
What are the key properties of 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione?
2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 301.41 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobicyclo[2.2.0]hexa-1(4),2,5-triene;4-(4-methylphenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21408481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).