4-(1,1-dioxothiazetidin-2-yl)butan-2-one

C6H11NO3S — CID 130965067

IUPAC4-(1,1-dioxothiazetidin-2-yl)butan-2-one
SMILESCC(=O)CCN1CCS1(=O)=O
InChIInChI=1S/C6H11NO3S/c1-6(8)2-3-7-4-5-11(7,9)10/h2-5H2,1H3
InChIKeyAYASEBVLOCCRMX-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.39
Rot. Bonds3

About 4-(1,1-dioxothiazetidin-2-yl)butan-2-one

4-(1,1-dioxothiazetidin-2-yl)butan-2-one (PubChem CID 130965067) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-(1,1-dioxothiazetidin-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1,1-dioxothiazetidin-2-yl)butan-2-one
PubChem CID130965067
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name4-(1,1-dioxothiazetidin-2-yl)butan-2-one
SMILESCC(=O)CCN1CCS1(=O)=O
InChIInChI=1S/C6H11NO3S/c1-6(8)2-3-7-4-5-11(7,9)10/h2-5H2,1H3
InChIKeyAYASEBVLOCCRMX-UHFFFAOYSA-N
XLogP-0.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)butan-2-one?
The IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)butan-2-one (CID 130965067) is 4-(1,1-dioxothiazetidin-2-yl)butan-2-one.
What is the SMILES notation for 4-(1,1-dioxothiazetidin-2-yl)butan-2-one?
The canonical SMILES for 4-(1,1-dioxothiazetidin-2-yl)butan-2-one is CC(=O)CCN1CCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazetidin-2-yl)butan-2-one?
The InChIKey is AYASEBVLOCCRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-6(8)2-3-7-4-5-11(7,9)10/h2-5H2,1H3.
What are the key properties of 4-(1,1-dioxothiazetidin-2-yl)butan-2-one?
4-(1,1-dioxothiazetidin-2-yl)butan-2-one has a molecular weight of 177.22 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazetidin-2-yl)butan-2-one is sourced from PubChem (CID 130965067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).