4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol

C16H10Cl2F3NOS — CID 135925312

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)cc2)=NO1
InChIInChI=1S/C16H10Cl2F3NOS/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-23-15)9-1-3-13(24)4-2-9/h1-7,24H,8H2
InChIKeyNDQOJCNOJHZVII-UHFFFAOYSA-N
MW392.23 g/mol
LogP5.86
Rot. Bonds2

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol (PubChem CID 135925312) has the molecular formula C16H10Cl2F3NOS and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol
PubChem CID135925312
Molecular FormulaC16H10Cl2F3NOS
Molecular Weight392.23 g/mol
Exact Mass390.98
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)cc2)=NO1
InChIInChI=1S/C16H10Cl2F3NOS/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-23-15)9-1-3-13(24)4-2-9/h1-7,24H,8H2
InChIKeyNDQOJCNOJHZVII-UHFFFAOYSA-N
XLogP5.86
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol (CID 135925312) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(S)cc2)=NO1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol?
The InChIKey is NDQOJCNOJHZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NOS/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-23-15)9-1-3-13(24)4-2-9/h1-7,24H,8H2.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol has a molecular weight of 392.23 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzenethiol is sourced from PubChem (CID 135925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).