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

C9H15NO6S2 — CID 64618014

IUPAC2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H15NO6S2/c11-9(12)3-7-4-10(5-7)18(15,16)8-1-2-17(13,14)6-8/h7-8H,1-6H2,(H,11,12)
InChIKeyBCTBCZNFLRNGLJ-UHFFFAOYSA-N
MW297.35 g/mol
LogP-1.09
Rot. Bonds4

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

2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64618014) has the molecular formula C9H15NO6S2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64618014
Molecular FormulaC9H15NO6S2
Molecular Weight297.35 g/mol
Exact Mass297.03
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H15NO6S2/c11-9(12)3-7-4-10(5-7)18(15,16)8-1-2-17(13,14)6-8/h7-8H,1-6H2,(H,11,12)
InChIKeyBCTBCZNFLRNGLJ-UHFFFAOYSA-N
XLogP-1.09
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylsulfonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 90414367
4-[(1,1-Dioxothiolan-3-yl)sulfonyl-methylamino]butanoic acid
CID 43351325
1-(1,1-Dioxothiolan-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032880
1-(1,1-Dioxothiolan-3-yl)sulfonylazetidine-3-carboxylic acid
CID 64261253
2-[1-(1,1-Dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
CID 64604393
2-[1-[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64605777
2-[1-(2-Methylsulfonylethyl)azetidin-3-yl]acetic acid
CID 64616683
2-(1-Cyclopropylsulfonylazetidin-3-yl)acetic acid
CID 64616822
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823
2-(1-Ethylsulfonylazetidin-3-yl)acetic acid
CID 64617015
2-[1-(3-Methylbutylsulfonyl)azetidin-3-yl]acetic acid
CID 64617019
2-(1-Propylsulfonylazetidin-3-yl)acetic acid
CID 64617227

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid (CID 64618014) is 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is BCTBCZNFLRNGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6S2/c11-9(12)3-7-4-10(5-7)18(15,16)8-1-2-17(13,14)6-8/h7-8H,1-6H2,(H,11,12).
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 297.35 g/mol, XLogP of -1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64618014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).