tert-butyl (4-methylsulfanylphenyl) carbonate

C12H16O3S — CID 15044335

IUPACtert-butyl (4-methylsulfanylphenyl) carbonate
SMILESCSc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)15-11(13)14-9-5-7-10(16-4)8-6-9/h5-8H,1-4H3
InChIKeyZBYGNIFVWNUMTM-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl (4-methylsulfanylphenyl) carbonate

tert-butyl (4-methylsulfanylphenyl) carbonate (PubChem CID 15044335) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is tert-butyl (4-methylsulfanylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-methylsulfanylphenyl) carbonate
PubChem CID15044335
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nametert-butyl (4-methylsulfanylphenyl) carbonate
SMILESCSc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16O3S/c1-12(2,3)15-11(13)14-9-5-7-10(16-4)8-6-9/h5-8H,1-4H3
InChIKeyZBYGNIFVWNUMTM-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-methylsulfanylphenyl) carbonate?
The IUPAC name of tert-butyl (4-methylsulfanylphenyl) carbonate (CID 15044335) is tert-butyl (4-methylsulfanylphenyl) carbonate.
What is the SMILES notation for tert-butyl (4-methylsulfanylphenyl) carbonate?
The canonical SMILES for tert-butyl (4-methylsulfanylphenyl) carbonate is CSc1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4-methylsulfanylphenyl) carbonate?
The InChIKey is ZBYGNIFVWNUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,3)15-11(13)14-9-5-7-10(16-4)8-6-9/h5-8H,1-4H3.
What are the key properties of tert-butyl (4-methylsulfanylphenyl) carbonate?
tert-butyl (4-methylsulfanylphenyl) carbonate has a molecular weight of 240.32 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-methylsulfanylphenyl) carbonate is sourced from PubChem (CID 15044335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).