methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate

C20H36O8S2 — CID 161276199

IUPACmethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate
SMILESCOC(=O)C(C(C)O)C1CCS(=O)(=O)CC1.COC(=O)C(C(C)O)C1CCSCC1
InChIInChI=1S/C10H18O5S.C10H18O3S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8;1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3
InChIKeyVELXOIUTYYIRPC-UHFFFAOYSA-N
MW468.63 g/mol
LogP1.28
Rot. Bonds6

About methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate

methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate (PubChem CID 161276199) has the molecular formula C20H36O8S2 and a molecular weight of 468.63 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate
PubChem CID161276199
Molecular FormulaC20H36O8S2
Molecular Weight468.63 g/mol
Exact Mass468.19
IUPAC Namemethyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate
SMILESCOC(=O)C(C(C)O)C1CCS(=O)(=O)CC1.COC(=O)C(C(C)O)C1CCSCC1
InChIInChI=1S/C10H18O5S.C10H18O3S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8;1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3
InChIKeyVELXOIUTYYIRPC-UHFFFAOYSA-N
XLogP1.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate (CID 161276199) is methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate is COC(=O)C(C(C)O)C1CCS(=O)(=O)CC1.COC(=O)C(C(C)O)C1CCSCC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The InChIKey is VELXOIUTYYIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S.C10H18O3S/c1-7(11)9(10(12)15-2)8-3-5-16(13,14)6-4-8;1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate?
methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate has a molecular weight of 468.63 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate;methyl 3-hydroxy-2-(thian-4-yl)butanoate is sourced from PubChem (CID 161276199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).