S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate

C14H17ClO2S — CID 101492882

IUPACS-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
SMILESCC(C)(C)CC(=O)CC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2S/c1-14(2,3)9-11(16)8-13(17)18-12-6-4-10(15)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyYVUIUYUKOCIKQS-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.35
Rot. Bonds4

About S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate

S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate (PubChem CID 101492882) has the molecular formula C14H17ClO2S and a molecular weight of 284.81 g/mol. Its IUPAC name is S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
PubChem CID101492882
Molecular FormulaC14H17ClO2S
Molecular Weight284.81 g/mol
Exact Mass284.06
IUPAC NameS-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate
SMILESCC(C)(C)CC(=O)CC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2S/c1-14(2,3)9-11(16)8-13(17)18-12-6-4-10(15)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyYVUIUYUKOCIKQS-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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) 5,5-dimethyl-3-oxohexanethioate?
The IUPAC name of S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate (CID 101492882) is S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate.
What is the SMILES notation for S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate?
The canonical SMILES for S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate is CC(C)(C)CC(=O)CC(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate?
The InChIKey is YVUIUYUKOCIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2S/c1-14(2,3)9-11(16)8-13(17)18-12-6-4-10(15)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate?
S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate has a molecular weight of 284.81 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 5,5-dimethyl-3-oxohexanethioate is sourced from PubChem (CID 101492882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).