1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol

C15H12BrF3OS — CID 121485564

IUPAC1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H12BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8,14,20H,9H2
InChIKeyGFAMTAALJKFDBH-UHFFFAOYSA-N
MW377.23 g/mol
LogP5.34
Rot. Bonds4

About 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol

1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol (PubChem CID 121485564) has the molecular formula C15H12BrF3OS and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol
PubChem CID121485564
Molecular FormulaC15H12BrF3OS
Molecular Weight377.23 g/mol
Exact Mass375.97
IUPAC Name1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H12BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8,14,20H,9H2
InChIKeyGFAMTAALJKFDBH-UHFFFAOYSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.23
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol (CID 121485564) is 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol is OC(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol?
The InChIKey is GFAMTAALJKFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8,14,20H,9H2.
What are the key properties of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol?
1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol has a molecular weight of 377.23 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 121485564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).