tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate

C17H25ClO3S — CID 11772325

IUPACtert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
SMILESCc1ccc(S(=O)C(Cl)C(C)(C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25ClO3S/c1-12-7-9-13(10-8-12)22(20)15(18)17(5,6)11-14(19)21-16(2,3)4/h7-10,15H,11H2,1-6H3
InChIKeyTZVRWTJRNROXAZ-UHFFFAOYSA-N
MW344.90 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate

tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate (PubChem CID 11772325) has the molecular formula C17H25ClO3S and a molecular weight of 344.90 g/mol. Its IUPAC name is tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
PubChem CID11772325
Molecular FormulaC17H25ClO3S
Molecular Weight344.90 g/mol
Exact Mass344.12
IUPAC Nametert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate
SMILESCc1ccc(S(=O)C(Cl)C(C)(C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25ClO3S/c1-12-7-9-13(10-8-12)22(20)15(18)17(5,6)11-14(19)21-16(2,3)4/h7-10,15H,11H2,1-6H3
InChIKeyTZVRWTJRNROXAZ-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.90
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate?
The IUPAC name of tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate (CID 11772325) is tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate.
What is the SMILES notation for tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate?
The canonical SMILES for tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate is Cc1ccc(S(=O)C(Cl)C(C)(C)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate?
The InChIKey is TZVRWTJRNROXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3S/c1-12-7-9-13(10-8-12)22(20)15(18)17(5,6)11-14(19)21-16(2,3)4/h7-10,15H,11H2,1-6H3.
What are the key properties of tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate?
tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate has a molecular weight of 344.90 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3,3-dimethyl-4-(4-methylphenyl)sulfinylbutanoate is sourced from PubChem (CID 11772325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).