(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride

C6H6ClF3OS — CID 57202698

IUPAC(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride
SMILESCC(=O)C[C@H](C(=S)Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3OS/c1-3(11)2-4(5(7)12)6(8,9)10/h4H,2H2,1H3/t4-/m1/s1
InChIKeySJFZYZLRGKXXPW-SCSAIBSYSA-N
MW218.63 g/mol
LogP2.71
Rot. Bonds3

About (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride

(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride (PubChem CID 57202698) has the molecular formula C6H6ClF3OS and a molecular weight of 218.63 g/mol. Its IUPAC name is (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride.

Molecular Properties

Compound Name(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride
PubChem CID57202698
Molecular FormulaC6H6ClF3OS
Molecular Weight218.63 g/mol
Exact Mass217.98
IUPAC Name(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride
SMILESCC(=O)C[C@H](C(=S)Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3OS/c1-3(11)2-4(5(7)12)6(8,9)10/h4H,2H2,1H3/t4-/m1/s1
InChIKeySJFZYZLRGKXXPW-SCSAIBSYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.63
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride?
The IUPAC name of (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride (CID 57202698) is (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride.
What is the SMILES notation for (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride?
The canonical SMILES for (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride is CC(=O)C[C@H](C(=S)Cl)C(F)(F)F.
What is the InChIKey of (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride?
The InChIKey is SJFZYZLRGKXXPW-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H6ClF3OS/c1-3(11)2-4(5(7)12)6(8,9)10/h4H,2H2,1H3/t4-/m1/s1.
What are the key properties of (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride?
(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride has a molecular weight of 218.63 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride is sourced from PubChem (CID 57202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).