3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid

C10H15NO4S2 — CID 146620120

IUPAC3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid
SMILESCC(=O)SCC1(CSC(C)=O)CN(C(=O)O)C1
InChIInChI=1S/C10H15NO4S2/c1-7(12)16-5-10(6-17-8(2)13)3-11(4-10)9(14)15/h3-6H2,1-2H3,(H,14,15)
InChIKeyFFSJKSASYOSQHI-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.53
Rot. Bonds4

About 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid

3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid (PubChem CID 146620120) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid
PubChem CID146620120
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid
SMILESCC(=O)SCC1(CSC(C)=O)CN(C(=O)O)C1
InChIInChI=1S/C10H15NO4S2/c1-7(12)16-5-10(6-17-8(2)13)3-11(4-10)9(14)15/h3-6H2,1-2H3,(H,14,15)
InChIKeyFFSJKSASYOSQHI-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid?
The IUPAC name of 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid (CID 146620120) is 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid is CC(=O)SCC1(CSC(C)=O)CN(C(=O)O)C1.
What is the InChIKey of 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid?
The InChIKey is FFSJKSASYOSQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-7(12)16-5-10(6-17-8(2)13)3-11(4-10)9(14)15/h3-6H2,1-2H3,(H,14,15).
What are the key properties of 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid?
3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(acetylsulfanylmethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 146620120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).