2-phenylsulfanylethyl 2,2-dimethylpropanoate

C13H18O2S — CID 70376764

IUPAC2-phenylsulfanylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)12(14)15-9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNGQJJFCWLKJZAB-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.37
Rot. Bonds4

About 2-phenylsulfanylethyl 2,2-dimethylpropanoate

2-phenylsulfanylethyl 2,2-dimethylpropanoate (PubChem CID 70376764) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2,2-dimethylpropanoate
PubChem CID70376764
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-phenylsulfanylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)12(14)15-9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNGQJJFCWLKJZAB-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-phenylsulfanylethyl 2,2-dimethylpropanoate (CID 70376764) is 2-phenylsulfanylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-phenylsulfanylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-phenylsulfanylethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl 2,2-dimethylpropanoate?
The InChIKey is NGQJJFCWLKJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)12(14)15-9-10-16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-phenylsulfanylethyl 2,2-dimethylpropanoate?
2-phenylsulfanylethyl 2,2-dimethylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 70376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).