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

C12H8F3NOS2 — CID 2746834

IUPACS-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1
InChIInChI=1S/C12H8F3NOS2/c1-7-16-10(12(13,14)15)9(18-7)11(17)19-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyCNTPRWOKFOVCCZ-UHFFFAOYSA-N
MW303.33 g/mol
LogP4.40
Rot. Bonds2

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

S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (PubChem CID 2746834) has the molecular formula C12H8F3NOS2 and a molecular weight of 303.33 g/mol. Its IUPAC name is S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
PubChem CID2746834
Molecular FormulaC12H8F3NOS2
Molecular Weight303.33 g/mol
Exact Mass303.00
IUPAC NameS-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate
SMILESCc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1
InChIInChI=1S/C12H8F3NOS2/c1-7-16-10(12(13,14)15)9(18-7)11(17)19-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyCNTPRWOKFOVCCZ-UHFFFAOYSA-N
XLogP4.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 54.40
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-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The IUPAC name of S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate (CID 2746834) is S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is Cc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1.
What is the InChIKey of S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
The InChIKey is CNTPRWOKFOVCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NOS2/c1-7-16-10(12(13,14)15)9(18-7)11(17)19-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate?
S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate has a molecular weight of 303.33 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 2746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).