3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C9H6BrF3OS — CID 66465410

IUPAC3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyRIXAICHRXGTLNY-UHFFFAOYSA-N
MW299.11 g/mol
LogP3.67
Rot. Bonds3

About 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 66465410) has the molecular formula C9H6BrF3OS and a molecular weight of 299.11 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID66465410
Molecular FormulaC9H6BrF3OS
Molecular Weight299.11 g/mol
Exact Mass297.93
IUPAC Name3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyRIXAICHRXGTLNY-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 66465410) is 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is O=C(CSc1ccccc1Br)C(F)(F)F.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is RIXAICHRXGTLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 299.11 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 66465410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).