(1-phenyl-2-propan-2-ylsulfanylethyl) acetate

C13H18O2S — CID 14248913

IUPAC(1-phenyl-2-propan-2-ylsulfanylethyl) acetate
SMILESCC(=O)OC(CSC(C)C)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)16-9-13(15-11(3)14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeySRDJFEHOWLGIKW-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.43
Rot. Bonds5

About (1-phenyl-2-propan-2-ylsulfanylethyl) acetate

(1-phenyl-2-propan-2-ylsulfanylethyl) acetate (PubChem CID 14248913) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1-phenyl-2-propan-2-ylsulfanylethyl) acetate.

Molecular Properties

Compound Name(1-phenyl-2-propan-2-ylsulfanylethyl) acetate
PubChem CID14248913
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1-phenyl-2-propan-2-ylsulfanylethyl) acetate
SMILESCC(=O)OC(CSC(C)C)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)16-9-13(15-11(3)14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeySRDJFEHOWLGIKW-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-propan-2-ylsulfanylethyl) acetate?
The IUPAC name of (1-phenyl-2-propan-2-ylsulfanylethyl) acetate (CID 14248913) is (1-phenyl-2-propan-2-ylsulfanylethyl) acetate.
What is the SMILES notation for (1-phenyl-2-propan-2-ylsulfanylethyl) acetate?
The canonical SMILES for (1-phenyl-2-propan-2-ylsulfanylethyl) acetate is CC(=O)OC(CSC(C)C)c1ccccc1.
What is the InChIKey of (1-phenyl-2-propan-2-ylsulfanylethyl) acetate?
The InChIKey is SRDJFEHOWLGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)16-9-13(15-11(3)14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3.
What are the key properties of (1-phenyl-2-propan-2-ylsulfanylethyl) acetate?
(1-phenyl-2-propan-2-ylsulfanylethyl) acetate has a molecular weight of 238.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-propan-2-ylsulfanylethyl) acetate is sourced from PubChem (CID 14248913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).