4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene

C21H18BrCl2F3S2 — CID 90177304

IUPAC4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene
SMILESCC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3S2/c1-19(2,3)29-18-5-4-12(6-17(18)22)13-10-20(28-11-13,21(25,26)27)14-7-15(23)9-16(24)8-14/h4-9,11H,10H2,1-3H3
InChIKeyNQBPLFIGHLBJOV-UHFFFAOYSA-N
MW542.31 g/mol
LogP9.58
Rot. Bonds3

About 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene

4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene (PubChem CID 90177304) has the molecular formula C21H18BrCl2F3S2 and a molecular weight of 542.31 g/mol. Its IUPAC name is 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene.

Molecular Properties

Compound Name4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene
PubChem CID90177304
Molecular FormulaC21H18BrCl2F3S2
Molecular Weight542.31 g/mol
Exact Mass539.94
IUPAC Name4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene
SMILESCC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3S2/c1-19(2,3)29-18-5-4-12(6-17(18)22)13-10-20(28-11-13,21(25,26)27)14-7-15(23)9-16(24)8-14/h4-9,11H,10H2,1-3H3
InChIKeyNQBPLFIGHLBJOV-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.31
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene?
The IUPAC name of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene (CID 90177304) is 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene.
What is the SMILES notation for 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene?
The canonical SMILES for 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene is CC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene?
The InChIKey is NQBPLFIGHLBJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2F3S2/c1-19(2,3)29-18-5-4-12(6-17(18)22)13-10-20(28-11-13,21(25,26)27)14-7-15(23)9-16(24)8-14/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene?
4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene has a molecular weight of 542.31 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophene is sourced from PubChem (CID 90177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).