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

C15H10BrF3OS — CID 121485436

IUPAC1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKTGSWQXTAFTHFP-UHFFFAOYSA-N
MW375.21 g/mol
LogP5.49
Rot. Bonds4

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

1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone (PubChem CID 121485436) has the molecular formula C15H10BrF3OS and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone
PubChem CID121485436
Molecular FormulaC15H10BrF3OS
Molecular Weight375.21 g/mol
Exact Mass373.96
IUPAC Name1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKTGSWQXTAFTHFP-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.49
H-Bond Donors ≤ 50
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-trifluoroethanone?
The IUPAC name of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone (CID 121485436) is 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone is O=C(c1ccc(Br)cc1SCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone?
The InChIKey is KTGSWQXTAFTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3OS/c16-11-6-7-12(14(20)15(17,18)19)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone?
1-(2-benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone has a molecular weight of 375.21 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 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-trifluoroethanone is sourced from PubChem (CID 121485436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).