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

C17H12Cl2F3NOS — CID 141445776

IUPAC4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S
InChIInChI=1S/C17H12Cl2F3NOS/c1-9-4-10(2-3-15(9)25)14-8-16(24-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3/t16-/m0/s1
InChIKeyPPISCPJVMDLWNS-INIZCTEOSA-N
MW406.26 g/mol
LogP6.17
Rot. Bonds2

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

4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol (PubChem CID 141445776) has the molecular formula C17H12Cl2F3NOS and a molecular weight of 406.26 g/mol. Its IUPAC name is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol.

Molecular Properties

Compound Name4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol
PubChem CID141445776
Molecular FormulaC17H12Cl2F3NOS
Molecular Weight406.26 g/mol
Exact Mass405.00
IUPAC Name4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S
InChIInChI=1S/C17H12Cl2F3NOS/c1-9-4-10(2-3-15(9)25)14-8-16(24-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3/t16-/m0/s1
InChIKeyPPISCPJVMDLWNS-INIZCTEOSA-N
XLogP6.17
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.26
LogP ≤ 56.17
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-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol?
The IUPAC name of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol (CID 141445776) is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol.
What is the SMILES notation for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol?
The canonical SMILES for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol is Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1S.
What is the InChIKey of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol?
The InChIKey is PPISCPJVMDLWNS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12Cl2F3NOS/c1-9-4-10(2-3-15(9)25)14-8-16(24-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol?
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol has a molecular weight of 406.26 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenethiol is sourced from PubChem (CID 141445776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).