4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene

C22H21BrCl2F2S2 — CID 90182841

IUPAC4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene
SMILESCC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(C)(F)F)C2)cc1Br
InChIInChI=1S/C22H21BrCl2F2S2/c1-20(2,3)29-19-6-5-13(7-18(19)23)14-11-22(28-12-14,21(4,26)27)15-8-16(24)10-17(25)9-15/h5-10,12H,11H2,1-4H3
InChIKeyGZUHMFALFHOVTP-UHFFFAOYSA-N
MW538.35 g/mol
LogP9.68
Rot. Bonds4

About 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene

4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene (PubChem CID 90182841) has the molecular formula C22H21BrCl2F2S2 and a molecular weight of 538.35 g/mol. Its IUPAC name is 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene.

Molecular Properties

Compound Name4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene
PubChem CID90182841
Molecular FormulaC22H21BrCl2F2S2
Molecular Weight538.35 g/mol
Exact Mass535.96
IUPAC Name4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene
SMILESCC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(C)(F)F)C2)cc1Br
InChIInChI=1S/C22H21BrCl2F2S2/c1-20(2,3)29-19-6-5-13(7-18(19)23)14-11-22(28-12-14,21(4,26)27)15-8-16(24)10-17(25)9-15/h5-10,12H,11H2,1-4H3
InChIKeyGZUHMFALFHOVTP-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 59.68
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-(1,1-difluoroethyl)-3H-thiophene?
The IUPAC name of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene (CID 90182841) is 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene.
What is the SMILES notation for 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene?
The canonical SMILES for 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene is CC(C)(C)Sc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(C)(F)F)C2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene?
The InChIKey is GZUHMFALFHOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2F2S2/c1-20(2,3)29-19-6-5-13(7-18(19)23)14-11-22(28-12-14,21(4,26)27)15-8-16(24)10-17(25)9-15/h5-10,12H,11H2,1-4H3.
What are the key properties of 4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene?
4-(3-bromo-4-tert-butylsulfanylphenyl)-2-(3,5-dichlorophenyl)-2-(1,1-difluoroethyl)-3H-thiophene has a molecular weight of 538.35 g/mol, XLogP of 9.68, 4 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-(1,1-difluoroethyl)-3H-thiophene is sourced from PubChem (CID 90182841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).