3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C9H5Cl2F3OS — CID 71335454

IUPAC3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3OS/c10-5-2-1-3-6(11)8(5)16-4-7(15)9(12,13)14/h1-3H,4H2
InChIKeyMWZSHQFNLVOHGO-UHFFFAOYSA-N
MW289.11 g/mol
LogP4.22
Rot. Bonds3

About 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 71335454) has the molecular formula C9H5Cl2F3OS and a molecular weight of 289.11 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID71335454
Molecular FormulaC9H5Cl2F3OS
Molecular Weight289.11 g/mol
Exact Mass287.94
IUPAC Name3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3OS/c10-5-2-1-3-6(11)8(5)16-4-7(15)9(12,13)14/h1-3H,4H2
InChIKeyMWZSHQFNLVOHGO-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 71335454) is 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is O=C(CSc1c(Cl)cccc1Cl)C(F)(F)F.
What is the InChIKey of 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is MWZSHQFNLVOHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3OS/c10-5-2-1-3-6(11)8(5)16-4-7(15)9(12,13)14/h1-3H,4H2.
What are the key properties of 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 289.11 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 71335454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).