(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid

C11H8Cl2O3S — CID 20708488

IUPAC(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid
SMILESO=C(C[C@@H](C=S)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2O3S/c12-8-2-1-6(3-9(8)13)10(14)4-7(5-17)11(15)16/h1-3,5,7H,4H2,(H,15,16)/t7-/m0/s1
InChIKeyFJUUHOHFEZFASA-ZETCQYMHSA-N
MW291.16 g/mol
LogP3.27
Rot. Bonds5

About (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid

(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid (PubChem CID 20708488) has the molecular formula C11H8Cl2O3S and a molecular weight of 291.16 g/mol. Its IUPAC name is (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid
PubChem CID20708488
Molecular FormulaC11H8Cl2O3S
Molecular Weight291.16 g/mol
Exact Mass289.96
IUPAC Name(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid
SMILESO=C(C[C@@H](C=S)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2O3S/c12-8-2-1-6(3-9(8)13)10(14)4-7(5-17)11(15)16/h1-3,5,7H,4H2,(H,15,16)/t7-/m0/s1
InChIKeyFJUUHOHFEZFASA-ZETCQYMHSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
CID 14497460
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 152540759
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid (CID 20708488) is (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid is O=C(C[C@@H](C=S)C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid?
The InChIKey is FJUUHOHFEZFASA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H8Cl2O3S/c12-8-2-1-6(3-9(8)13)10(14)4-7(5-17)11(15)16/h1-3,5,7H,4H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid?
(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid has a molecular weight of 291.16 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid is sourced from PubChem (CID 20708488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).