4-phenylsulfanylbutan-2-yl acetate

C12H16O2S — CID 19889282

IUPAC4-phenylsulfanylbutan-2-yl acetate
SMILESCC(=O)OC(C)CCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(14-11(2)13)8-9-15-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyABBRQZAMZUPFCF-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.12
Rot. Bonds5

About 4-phenylsulfanylbutan-2-yl acetate

4-phenylsulfanylbutan-2-yl acetate (PubChem CID 19889282) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-phenylsulfanylbutan-2-yl acetate.

Molecular Properties

Compound Name4-phenylsulfanylbutan-2-yl acetate
PubChem CID19889282
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name4-phenylsulfanylbutan-2-yl acetate
SMILESCC(=O)OC(C)CCSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(14-11(2)13)8-9-15-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyABBRQZAMZUPFCF-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbutan-2-yl acetate?
The IUPAC name of 4-phenylsulfanylbutan-2-yl acetate (CID 19889282) is 4-phenylsulfanylbutan-2-yl acetate.
What is the SMILES notation for 4-phenylsulfanylbutan-2-yl acetate?
The canonical SMILES for 4-phenylsulfanylbutan-2-yl acetate is CC(=O)OC(C)CCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutan-2-yl acetate?
The InChIKey is ABBRQZAMZUPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(14-11(2)13)8-9-15-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-phenylsulfanylbutan-2-yl acetate?
4-phenylsulfanylbutan-2-yl acetate has a molecular weight of 224.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutan-2-yl acetate is sourced from PubChem (CID 19889282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).