methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate

C9H16O5S — CID 118175841

IUPACmethyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10H,3-6H2,1-2H3
InChIKeyWPVYSGCSYSHKAE-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.26
Rot. Bonds2

About methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate

methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate (PubChem CID 118175841) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
PubChem CID118175841
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10H,3-6H2,1-2H3
InChIKeyWPVYSGCSYSHKAE-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate (CID 118175841) is methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(C(C)O)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is WPVYSGCSYSHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate?
methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 236.29 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 118175841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).