propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate

C7H12O4S — CID 164675013

IUPACpropan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate
SMILESCC(C)OC(=O)C1OC(O)CS1
InChIInChI=1S/C7H12O4S/c1-4(2)10-6(9)7-11-5(8)3-12-7/h4-5,7-8H,3H2,1-2H3
InChIKeyNOTMHXYITIFESV-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.35
Rot. Bonds2

About propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate

propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate (PubChem CID 164675013) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate
PubChem CID164675013
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namepropan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate
SMILESCC(C)OC(=O)C1OC(O)CS1
InChIInChI=1S/C7H12O4S/c1-4(2)10-6(9)7-11-5(8)3-12-7/h4-5,7-8H,3H2,1-2H3
InChIKeyNOTMHXYITIFESV-UHFFFAOYSA-N
XLogP0.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Acetoxy-(1,3)oxathiolane-2-carboxylic acid
CID 10241657
1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, (2R,5R)-rel-
CID 15216615
5-acetyloxy-1,3-oxathiolane-2-carboxylic Acid
CID 3592787
A mixture of: trans-(2R)-5-acetoxy-1,3-oxathiolane-2-carboxylic acid; cis-(2R)-5-acetoxy-1,3-oxathiolane-2-carboxylic acid
CID 148384960
(2R,5R)-5-Hydroxy-1,3-oxathiolane-2-carboxylic acid
CID 10176213
Methyl 5-hydroxy-1,3-oxathiolane-2-carboxylate
CID 59615226
propan-2-yl (2R,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 141562382
trans-5-Acetoxy-1,3-oxathiolane-2-carboxylicacid
CID 11805546
methyl (2R,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 10998176
methyl (2R,5R)-5-[(2R)-2-methoxypropanoyl]oxy-1,3-oxathiolane-2-carboxylate
CID 155930847
(2R,5S)-5-hydroxy-1,3-oxathiolane-2-carboxylic acid
CID 1481201
(2S,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylic acid
CID 1481202

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate?
The IUPAC name of propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate (CID 164675013) is propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate is CC(C)OC(=O)C1OC(O)CS1.
What is the InChIKey of propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate?
The InChIKey is NOTMHXYITIFESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4(2)10-6(9)7-11-5(8)3-12-7/h4-5,7-8H,3H2,1-2H3.
What are the key properties of propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate?
propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate has a molecular weight of 192.24 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxy-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 164675013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).