2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid

C11H17NO4S — CID 102657651

IUPAC2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCCS2)C1
InChIInChI=1S/C11H17NO4S/c1-11(16-5-9(13)14)6-12(7-11)10(15)8-3-2-4-17-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyMJYBMQXSGCGQDF-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.58
Rot. Bonds4

About 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657651) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657651
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCCS2)C1
InChIInChI=1S/C11H17NO4S/c1-11(16-5-9(13)14)6-12(7-11)10(15)8-3-2-4-17-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyMJYBMQXSGCGQDF-UHFFFAOYSA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid (CID 102657651) is 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2CCCS2)C1.
What is the InChIKey of 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is MJYBMQXSGCGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-11(16-5-9(13)14)6-12(7-11)10(15)8-3-2-4-17-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 259.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(thiolane-2-carbonyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).