2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid

C11H17NO5S2 — CID 64605777

IUPAC2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17NO5S2/c13-10(12-4-8(5-12)3-11(14)15)6-18-9-1-2-19(16,17)7-9/h8-9H,1-7H2,(H,14,15)
InChIKeyPANQHQUKQFXOHO-UHFFFAOYSA-N
MW307.39 g/mol
LogP-0.16
Rot. Bonds5

About 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid

2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid (PubChem CID 64605777) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid
PubChem CID64605777
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17NO5S2/c13-10(12-4-8(5-12)3-11(14)15)6-18-9-1-2-19(16,17)7-9/h8-9H,1-7H2,(H,14,15)
InChIKeyPANQHQUKQFXOHO-UHFFFAOYSA-N
XLogP-0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid (CID 64605777) is 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)CSC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The InChIKey is PANQHQUKQFXOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c13-10(12-4-8(5-12)3-11(14)15)6-18-9-1-2-19(16,17)7-9/h8-9H,1-7H2,(H,14,15).
What are the key properties of 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid?
2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid has a molecular weight of 307.39 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).