methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate

C9H16O5S — CID 115041474

IUPACmethyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
SMILESCOC(=O)CC1(O)CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-14-8(10)7-9(11)3-2-5-15(12,13)6-4-9/h11H,2-7H2,1H3
InChIKeyRYZIBPOATBAZII-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.12
Rot. Bonds2

About methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate

methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate (PubChem CID 115041474) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
PubChem CID115041474
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
SMILESCOC(=O)CC1(O)CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-14-8(10)7-9(11)3-2-5-15(12,13)6-4-9/h11H,2-7H2,1H3
InChIKeyRYZIBPOATBAZII-UHFFFAOYSA-N
XLogP-0.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate?
The IUPAC name of methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate (CID 115041474) is methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate.
What is the SMILES notation for methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate?
The canonical SMILES for methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate is COC(=O)CC1(O)CCCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate?
The InChIKey is RYZIBPOATBAZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-14-8(10)7-9(11)3-2-5-15(12,13)6-4-9/h11H,2-7H2,1H3.
What are the key properties of methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate?
methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate has a molecular weight of 236.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate is sourced from PubChem (CID 115041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).