(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid

C6H7F3O2S — CID 57082744

IUPAC(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid
SMILESCC(=O)CC(C(=O)S)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c1-3(10)2-4(5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyKNOPNYUUXIPDJC-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.60
Rot. Bonds3

About (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid

(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid (PubChem CID 57082744) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid
PubChem CID57082744
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Name(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid
SMILESCC(=O)CC(C(=O)S)C(F)(F)F
InChIInChI=1S/C6H7F3O2S/c1-3(10)2-4(5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12)
InChIKeyKNOPNYUUXIPDJC-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-oxo-2-(trifluoromethyl)pentanethioyl chloride
CID 57202698
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
CID 141057354
(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
CID 139414896
(2S)-2-methyl-4-oxopentanoate
CID 51382637
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-(trifluoromethyl)butanoyl chloride
CID 87603675
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(trifluoromethyl)pentanoic acid
CID 20539748

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid?
The IUPAC name of (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid (CID 57082744) is (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid.
What is the SMILES notation for (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid?
The canonical SMILES for (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid is CC(=O)CC(C(=O)S)C(F)(F)F.
What is the InChIKey of (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid?
The InChIKey is KNOPNYUUXIPDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c1-3(10)2-4(5(11)12)6(7,8)9/h4H,2H2,1H3,(H,11,12).
What are the key properties of (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid?
(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid has a molecular weight of 200.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid is sourced from PubChem (CID 57082744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).