(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate

C15H22O4S — CID 2896208

IUPAC(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate
SMILESCCCCS(=O)CC(COC)OC(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-3-4-10-20(17)12-14(11-18-2)19-15(16)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyZNNZYAFYAKXIMB-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.41
Rot. Bonds9

About (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate

(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate (PubChem CID 2896208) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate.

Molecular Properties

Compound Name(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate
PubChem CID2896208
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate
SMILESCCCCS(=O)CC(COC)OC(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-3-4-10-20(17)12-14(11-18-2)19-15(16)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyZNNZYAFYAKXIMB-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate?
The IUPAC name of (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate (CID 2896208) is (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate.
What is the SMILES notation for (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate?
The canonical SMILES for (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate is CCCCS(=O)CC(COC)OC(=O)c1ccccc1.
What is the InChIKey of (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate?
The InChIKey is ZNNZYAFYAKXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-4-10-20(17)12-14(11-18-2)19-15(16)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3.
What are the key properties of (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate?
(1-butylsulfinyl-3-methoxypropan-2-yl) benzoate has a molecular weight of 298.40 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfinyl-3-methoxypropan-2-yl) benzoate is sourced from PubChem (CID 2896208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).