2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid

C10H15NO5S — CID 64604393

IUPAC2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13)
InChIKeyXVGNTYMQBILSRY-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.65
Rot. Bonds3

About 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid

2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64604393) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64604393
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13)
InChIKeyXVGNTYMQBILSRY-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid (CID 64604393) is 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is XVGNTYMQBILSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13).
What are the key properties of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 261.30 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).