2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole

C12H12ClNOS2 — CID 47096462

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCCOc2cccc(Cl)c2)n1
InChIInChI=1S/C12H12ClNOS2/c1-9-8-17-12(14-9)16-6-5-15-11-4-2-3-10(13)7-11/h2-4,7-8H,5-6H2,1H3
InChIKeyGCBFJRSWDCBWOC-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.28
Rot. Bonds5

About 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole

2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole (PubChem CID 47096462) has the molecular formula C12H12ClNOS2 and a molecular weight of 285.82 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
PubChem CID47096462
Molecular FormulaC12H12ClNOS2
Molecular Weight285.82 g/mol
Exact Mass285.00
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCCOc2cccc(Cl)c2)n1
InChIInChI=1S/C12H12ClNOS2/c1-9-8-17-12(14-9)16-6-5-15-11-4-2-3-10(13)7-11/h2-4,7-8H,5-6H2,1H3
InChIKeyGCBFJRSWDCBWOC-UHFFFAOYSA-N
XLogP4.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.28
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 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole (CID 47096462) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole is Cc1csc(SCCOc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is GCBFJRSWDCBWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS2/c1-9-8-17-12(14-9)16-6-5-15-11-4-2-3-10(13)7-11/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 285.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 47096462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).