4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate

C6H9O4S- — CID 154603707

IUPAC4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate
SMILES[2H]OC1C(C(=O)[O-])OC(SC)C1[2H]
InChIInChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1/i2D,7D
InChIKeyJJQNTUMWNXEGBX-FLGOXLCOSA-M
MW179.21 g/mol
LogP-1.42
Rot. Bonds3

About 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate

4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate (PubChem CID 154603707) has the molecular formula C6H9O4S- and a molecular weight of 179.21 g/mol. Its IUPAC name is 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Name4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate
PubChem CID154603707
Molecular FormulaC6H9O4S-
Molecular Weight179.21 g/mol
Exact Mass179.04
IUPAC Name4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate
SMILES[2H]OC1C(C(=O)[O-])OC(SC)C1[2H]
InChIInChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1/i2D,7D
InChIKeyJJQNTUMWNXEGBX-FLGOXLCOSA-M
XLogP-1.42
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate?
The IUPAC name of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate (CID 154603707) is 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate?
The canonical SMILES for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate is [2H]OC1C(C(=O)[O-])OC(SC)C1[2H].
What is the InChIKey of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate?
The InChIKey is JJQNTUMWNXEGBX-FLGOXLCOSA-M. The full InChI is InChI=1S/C6H10O4S/c1-11-4-2-3(7)5(10-4)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)/p-1/i2D,7D.
What are the key properties of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate?
4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate has a molecular weight of 179.21 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 154603707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).