3-acetylsulfanylazetidine-1-sulfinate

C5H8NO3S2- — CID 90709049

IUPAC3-acetylsulfanylazetidine-1-sulfinate
SMILESCC(=O)SC1CN(S(=O)[O-])C1
InChIInChI=1S/C5H9NO3S2/c1-4(7)10-5-2-6(3-5)11(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyUBBNETLUNFPBRA-UHFFFAOYSA-M
MW194.26 g/mol
LogP-0.26
Rot. Bonds2

About 3-acetylsulfanylazetidine-1-sulfinate

3-acetylsulfanylazetidine-1-sulfinate (PubChem CID 90709049) has the molecular formula C5H8NO3S2- and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-acetylsulfanylazetidine-1-sulfinate.

Molecular Properties

Compound Name3-acetylsulfanylazetidine-1-sulfinate
PubChem CID90709049
Molecular FormulaC5H8NO3S2-
Molecular Weight194.26 g/mol
Exact Mass194.00
IUPAC Name3-acetylsulfanylazetidine-1-sulfinate
SMILESCC(=O)SC1CN(S(=O)[O-])C1
InChIInChI=1S/C5H9NO3S2/c1-4(7)10-5-2-6(3-5)11(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1
InChIKeyUBBNETLUNFPBRA-UHFFFAOYSA-M
XLogP-0.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylazetidine-1-sulfinate?
The IUPAC name of 3-acetylsulfanylazetidine-1-sulfinate (CID 90709049) is 3-acetylsulfanylazetidine-1-sulfinate.
What is the SMILES notation for 3-acetylsulfanylazetidine-1-sulfinate?
The canonical SMILES for 3-acetylsulfanylazetidine-1-sulfinate is CC(=O)SC1CN(S(=O)[O-])C1.
What is the InChIKey of 3-acetylsulfanylazetidine-1-sulfinate?
The InChIKey is UBBNETLUNFPBRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO3S2/c1-4(7)10-5-2-6(3-5)11(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-acetylsulfanylazetidine-1-sulfinate?
3-acetylsulfanylazetidine-1-sulfinate has a molecular weight of 194.26 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylazetidine-1-sulfinate is sourced from PubChem (CID 90709049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).