6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one

C17H28O6S2 — CID 90717432

IUPAC6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one
SMILESCCS(=O)C(C(C)C1CCCC(=O)O1)S(=O)CCC1CCCC(=O)O1
InChIInChI=1S/C17H28O6S2/c1-3-24(20)17(12(2)14-7-5-9-16(19)23-14)25(21)11-10-13-6-4-8-15(18)22-13/h12-14,17H,3-11H2,1-2H3
InChIKeyJESGOFLNQKAACE-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.05
Rot. Bonds8

About 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one

6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one (PubChem CID 90717432) has the molecular formula C17H28O6S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one.

Molecular Properties

Compound Name6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one
PubChem CID90717432
Molecular FormulaC17H28O6S2
Molecular Weight392.54 g/mol
Exact Mass392.13
IUPAC Name6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one
SMILESCCS(=O)C(C(C)C1CCCC(=O)O1)S(=O)CCC1CCCC(=O)O1
InChIInChI=1S/C17H28O6S2/c1-3-24(20)17(12(2)14-7-5-9-16(19)23-14)25(21)11-10-13-6-4-8-15(18)22-13/h12-14,17H,3-11H2,1-2H3
InChIKeyJESGOFLNQKAACE-UHFFFAOYSA-N
XLogP2.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one?
The IUPAC name of 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one (CID 90717432) is 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one.
What is the SMILES notation for 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one?
The canonical SMILES for 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one is CCS(=O)C(C(C)C1CCCC(=O)O1)S(=O)CCC1CCCC(=O)O1.
What is the InChIKey of 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one?
The InChIKey is JESGOFLNQKAACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6S2/c1-3-24(20)17(12(2)14-7-5-9-16(19)23-14)25(21)11-10-13-6-4-8-15(18)22-13/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one?
6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one has a molecular weight of 392.54 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-ethylsulfinyl-2-(6-oxooxan-2-yl)propyl]sulfinylethyl]oxan-2-one is sourced from PubChem (CID 90717432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).