methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate

C10H18O5S — CID 123164565

IUPACmethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
SMILESCOC(=O)C(C(C)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O5S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8/h7-9,11H,3-6H2,1-2H3
InChIKeyXRAOYDARBXQQOE-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.02
Rot. Bonds3

About methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate

methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate (PubChem CID 123164565) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
PubChem CID123164565
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
SMILESCOC(=O)C(C(C)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O5S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8/h7-9,11H,3-6H2,1-2H3
InChIKeyXRAOYDARBXQQOE-UHFFFAOYSA-N
XLogP-0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
CID 10566780
Methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84814814
3-(1,1-Dioxothian-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 105502215
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoro-3-hydroxypropanoate
CID 105510381
2-(Ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
CID 22054037
2-(Oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
CID 22054042
Methyl 3-hydroxy-2-(thian-4-yl)butanoate
CID 118175840
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
2-Methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
CID 150498560
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate
CID 161276199
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
CID 10518905

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate (CID 123164565) is methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate is COC(=O)C(C(C)O)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate?
The InChIKey is XRAOYDARBXQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate?
methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate has a molecular weight of 250.32 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate is sourced from PubChem (CID 123164565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).