tert-butyl 2-phenylsulfanylacetate

C12H16O2S — CID 546353

IUPACtert-butyl 2-phenylsulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)14-11(13)9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDCBFWYUEVNDENZ-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 2-phenylsulfanylacetate

tert-butyl 2-phenylsulfanylacetate (PubChem CID 546353) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is tert-butyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-phenylsulfanylacetate
PubChem CID546353
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nametert-butyl 2-phenylsulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)14-11(13)9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDCBFWYUEVNDENZ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylsulfanylacetate?
The IUPAC name of tert-butyl 2-phenylsulfanylacetate (CID 546353) is tert-butyl 2-phenylsulfanylacetate.
What is the SMILES notation for tert-butyl 2-phenylsulfanylacetate?
The canonical SMILES for tert-butyl 2-phenylsulfanylacetate is CC(C)(C)OC(=O)CSc1ccccc1.
What is the InChIKey of tert-butyl 2-phenylsulfanylacetate?
The InChIKey is DCBFWYUEVNDENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-phenylsulfanylacetate?
tert-butyl 2-phenylsulfanylacetate has a molecular weight of 224.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylsulfanylacetate is sourced from PubChem (CID 546353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).