S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate

C11H8ClNO2S — CID 56977569

IUPACS-(4-chlorophenyl) 2-cyano-3-oxobutanethioate
SMILESCC(=O)C(C#N)C(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9/h2-5,10H,1H3
InChIKeyBBFQJKHEPMQGKI-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.69
Rot. Bonds3

About S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate

S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate (PubChem CID 56977569) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2-cyano-3-oxobutanethioate
PubChem CID56977569
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC NameS-(4-chlorophenyl) 2-cyano-3-oxobutanethioate
SMILESCC(=O)C(C#N)C(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9/h2-5,10H,1H3
InChIKeyBBFQJKHEPMQGKI-UHFFFAOYSA-N
XLogP2.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate?
The IUPAC name of S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate (CID 56977569) is S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate.
What is the SMILES notation for S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate?
The canonical SMILES for S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate is CC(=O)C(C#N)C(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate?
The InChIKey is BBFQJKHEPMQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c1-7(14)10(6-13)11(15)16-9-4-2-8(12)3-5-9/h2-5,10H,1H3.
What are the key properties of S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate?
S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate has a molecular weight of 253.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2-cyano-3-oxobutanethioate is sourced from PubChem (CID 56977569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).