4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione

C12H11ClFNS2 — CID 88822666

IUPAC4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione
SMILESCn1c(CC(Cl)c2ccc(F)cc2)csc1=S
InChIInChI=1S/C12H11ClFNS2/c1-15-10(7-17-12(15)16)6-11(13)8-2-4-9(14)5-3-8/h2-5,7,11H,6H2,1H3
InChIKeySLSFVIOQNCHDFF-UHFFFAOYSA-N
MW287.81 g/mol
LogP4.48
Rot. Bonds3

About 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione

4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione (PubChem CID 88822666) has the molecular formula C12H11ClFNS2 and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione
PubChem CID88822666
Molecular FormulaC12H11ClFNS2
Molecular Weight287.81 g/mol
Exact Mass287.00
IUPAC Name4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione
SMILESCn1c(CC(Cl)c2ccc(F)cc2)csc1=S
InChIInChI=1S/C12H11ClFNS2/c1-15-10(7-17-12(15)16)6-11(13)8-2-4-9(14)5-3-8/h2-5,7,11H,6H2,1H3
InChIKeySLSFVIOQNCHDFF-UHFFFAOYSA-N
XLogP4.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione?
The IUPAC name of 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione (CID 88822666) is 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione is Cn1c(CC(Cl)c2ccc(F)cc2)csc1=S.
What is the InChIKey of 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione?
The InChIKey is SLSFVIOQNCHDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNS2/c1-15-10(7-17-12(15)16)6-11(13)8-2-4-9(14)5-3-8/h2-5,7,11H,6H2,1H3.
What are the key properties of 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione?
4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione has a molecular weight of 287.81 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(4-fluorophenyl)ethyl]-3-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 88822666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).