2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid

C8H14O5S — CID 123103562

IUPAC2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid
SMILESCCCOC(=O)C(C)S(=O)CC(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-13-8(11)6(2)14(12)5-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyORJKWDJVQOMQAQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.16
Rot. Bonds6

About 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid

2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid (PubChem CID 123103562) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid.

Molecular Properties

Compound Name2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid
PubChem CID123103562
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid
SMILESCCCOC(=O)C(C)S(=O)CC(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-13-8(11)6(2)14(12)5-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyORJKWDJVQOMQAQ-UHFFFAOYSA-N
XLogP0.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
CID 123103561
propyl (2S)-2-chloropropanoate
CID 40565872
2-(3-methylbutan-2-ylsulfinyl)acetic acid
CID 107753213
propyl (2R)-2-methylbutanoate
CID 86306230
acetic acid;2-hydroxyacetic acid;propyl 2-hydroxypropanoate
CID 175389554
2-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]acetic acid
CID 163971647
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
propyl 3-amino-2-methylpropanoate
CID 54192704
dipropyl 2,3-diiodobutanedioate
CID 87640369

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid?
The IUPAC name of 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid (CID 123103562) is 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid.
What is the SMILES notation for 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid?
The canonical SMILES for 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid is CCCOC(=O)C(C)S(=O)CC(=O)O.
What is the InChIKey of 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid?
The InChIKey is ORJKWDJVQOMQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-3-4-13-8(11)6(2)14(12)5-7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid?
2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid has a molecular weight of 222.26 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid is sourced from PubChem (CID 123103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).