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

C10H17NO6S2 — CID 116681776

IUPAC2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H17NO6S2/c1-7(10(12)13)8-4-11(5-8)19(16,17)9-2-3-18(14,15)6-9/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyYWHGKYKQKLGGMS-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.84
Rot. Bonds4

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

2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681776) has the molecular formula C10H17NO6S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681776
Molecular FormulaC10H17NO6S2
Molecular Weight311.38 g/mol
Exact Mass311.05
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H17NO6S2/c1-7(10(12)13)8-4-11(5-8)19(16,17)9-2-3-18(14,15)6-9/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyYWHGKYKQKLGGMS-UHFFFAOYSA-N
XLogP-0.84
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylsulfonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 90414367
Methyl 2-methylsulfanyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 169640232
[4-(3-Carboxypropylsulfonylmethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonate
CID 177703726
4-[(1,1-Dioxothiolan-3-yl)sulfonyl-methylamino]butanoic acid
CID 43351325
4-Methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63720154
1-(1,1-Dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721040
1-(1,1-Dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721041
2-[1-[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64605777
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823
2-[1-(3-Methylbutylsulfonyl)azetidin-3-yl]acetic acid
CID 64617019
2-[1-(2,2-Dimethylpropylsulfonyl)azetidin-3-yl]acetic acid
CID 64617225
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]propanoic acid?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid (CID 116681776) is 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is YWHGKYKQKLGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S2/c1-7(10(12)13)8-4-11(5-8)19(16,17)9-2-3-18(14,15)6-9/h7-9H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(1,1-dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of -0.84, 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]propanoic acid is sourced from PubChem (CID 116681776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).