propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate

C10H20O5S — CID 123117577

IUPACpropan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate
SMILESCCC(C(=O)OC(C)C)S(=O)CC(O)CO
InChIInChI=1S/C10H20O5S/c1-4-9(10(13)15-7(2)3)16(14)6-8(12)5-11/h7-9,11-12H,4-6H2,1-3H3
InChIKeyWOYWDMMTWSVJIK-UHFFFAOYSA-N
MW252.33 g/mol
LogP-0.18
Rot. Bonds7

About propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate

propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate (PubChem CID 123117577) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate
PubChem CID123117577
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Namepropan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate
SMILESCCC(C(=O)OC(C)C)S(=O)CC(O)CO
InChIInChI=1S/C10H20O5S/c1-4-9(10(13)15-7(2)3)16(14)6-8(12)5-11/h7-9,11-12H,4-6H2,1-3H3
InChIKeyWOYWDMMTWSVJIK-UHFFFAOYSA-N
XLogP-0.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 2-(2,3-dihydroxypropylsulfinyl)butanoate
CID 123117592
2-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfinylacetic acid
CID 123103561
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
2-methylpropan-1-ol;propan-2-yl 2-hydroxypropanoate;titanium
CID 177415115
3-methylsulfinylpropane-1,2-diol
CID 22377909
ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-ethoxyethyl 2-(2,3-dihydroxypropylsulfinyl)acetate
CID 123117567
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
ethyl acetate;propane-1,2,3-triol
CID 23448368
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The IUPAC name of propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate (CID 123117577) is propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate.
What is the SMILES notation for propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The canonical SMILES for propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate is CCC(C(=O)OC(C)C)S(=O)CC(O)CO.
What is the InChIKey of propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
The InChIKey is WOYWDMMTWSVJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-4-9(10(13)15-7(2)3)16(14)6-8(12)5-11/h7-9,11-12H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate?
propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate has a molecular weight of 252.33 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,3-dihydroxypropylsulfinyl)butanoate is sourced from PubChem (CID 123117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).