S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate

C13H10F3NOS2 — CID 2746835

IUPACS-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NOS2/c1-7-3-5-9(6-4-7)20-12(18)10-11(13(14,15)16)17-8(2)19-10/h3-6H,1-2H3
InChIKeyYSFAXDHDPRZXTB-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.71
Rot. Bonds2

About S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate

S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (PubChem CID 2746835) has the molecular formula C13H10F3NOS2 and a molecular weight of 317.36 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
PubChem CID2746835
Molecular FormulaC13H10F3NOS2
Molecular Weight317.36 g/mol
Exact Mass317.02
IUPAC NameS-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NOS2/c1-7-3-5-9(6-4-7)20-12(18)10-11(13(14,15)16)17-8(2)19-10/h3-6H,1-2H3
InChIKeyYSFAXDHDPRZXTB-UHFFFAOYSA-N
XLogP4.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (CID 2746835) is S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The InChIKey is YSFAXDHDPRZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS2/c1-7-3-5-9(6-4-7)20-12(18)10-11(13(14,15)16)17-8(2)19-10/h3-6H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate has a molecular weight of 317.36 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 2746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).