S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate

C15H22O4S2 — CID 91336263

IUPACS-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(=O)SC(C)(C)C)cc1
InChIInChI=1S/C15H22O4S2/c1-11-6-8-13(9-7-11)21(17,18)19-12(2)10-14(16)20-15(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyUVCBAZKOHMFNIH-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.54
Rot. Bonds5

About S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate

S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate (PubChem CID 91336263) has the molecular formula C15H22O4S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate.

Molecular Properties

Compound NameS-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate
PubChem CID91336263
Molecular FormulaC15H22O4S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC NameS-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(=O)SC(C)(C)C)cc1
InChIInChI=1S/C15H22O4S2/c1-11-6-8-13(9-7-11)21(17,18)19-12(2)10-14(16)20-15(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyUVCBAZKOHMFNIH-UHFFFAOYSA-N
XLogP3.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate?
The IUPAC name of S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate (CID 91336263) is S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate.
What is the SMILES notation for S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate?
The canonical SMILES for S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate is Cc1ccc(S(=O)(=O)OC(C)CC(=O)SC(C)(C)C)cc1.
What is the InChIKey of S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate?
The InChIKey is UVCBAZKOHMFNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S2/c1-11-6-8-13(9-7-11)21(17,18)19-12(2)10-14(16)20-15(3,4)5/h6-9,12H,10H2,1-5H3.
What are the key properties of S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate?
S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate has a molecular weight of 330.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 3-(4-methylphenyl)sulfonyloxybutanethioate is sourced from PubChem (CID 91336263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).