4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid

C6H10O4S — CID 154603708

IUPAC4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid
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)/i2D,7D
InChIKeyJJQNTUMWNXEGBX-FLGOXLCOSA-N
MW180.22 g/mol
LogP-0.09
Rot. Bonds3

About 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid

4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid (PubChem CID 154603708) has the molecular formula C6H10O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid
PubChem CID154603708
Molecular FormulaC6H10O4S
Molecular Weight180.22 g/mol
Exact Mass180.04
IUPAC Name4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid
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)/i2D,7D
InChIKeyJJQNTUMWNXEGBX-FLGOXLCOSA-N
XLogP-0.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid?
The IUPAC name of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid (CID 154603708) is 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid.
What is the SMILES notation for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid?
The canonical SMILES for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid is [2H]OC1C(C(=O)O)OC(SC)C1[2H].
What is the InChIKey of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid?
The InChIKey is JJQNTUMWNXEGBX-FLGOXLCOSA-N. 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)/i2D,7D.
What are the key properties of 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid?
4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid has a molecular weight of 180.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-3-deuteriooxy-5-methylsulfanyloxolane-2-carboxylic acid is sourced from PubChem (CID 154603708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).