2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid

C9H16O5S — CID 123103561

IUPAC2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
SMILESCCC(C(=O)OC(C)C)S(=O)CC(=O)O
InChIInChI=1S/C9H16O5S/c1-4-7(9(12)14-6(2)3)15(13)5-8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyFYUHGMPXLCXKOM-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.55
Rot. Bonds6

About 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid

2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid (PubChem CID 123103561) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid.

Molecular Properties

Compound Name2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
PubChem CID123103561
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
SMILESCCC(C(=O)OC(C)C)S(=O)CC(=O)O
InChIInChI=1S/C9H16O5S/c1-4-7(9(12)14-6(2)3)15(13)5-8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyFYUHGMPXLCXKOM-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate
CID 123117577
2-(1-oxo-1-propoxypropan-2-yl)sulfinylacetic acid
CID 123103562
2-(3-methylbutan-2-ylsulfinyl)acetic acid
CID 107753213
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
CID 105355710
ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
propan-2-yl 2-cyanobutanoate
CID 14919504
3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
propan-2-yl 2-aminopropanoate
CID 11804791
dipropan-2-yl 2-aminopropanedioate
CID 141226348

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid?
The IUPAC name of 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid (CID 123103561) is 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid.
What is the SMILES notation for 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid?
The canonical SMILES for 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid is CCC(C(=O)OC(C)C)S(=O)CC(=O)O.
What is the InChIKey of 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid?
The InChIKey is FYUHGMPXLCXKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-4-7(9(12)14-6(2)3)15(13)5-8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid?
2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid has a molecular weight of 236.29 g/mol, XLogP of 0.55, 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-propan-2-yloxybutan-2-yl)sulfinylacetic acid is sourced from PubChem (CID 123103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).