4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one

C12H15NO3S2 — CID 79887218

IUPAC4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCSc2ccccc2)S1(=O)=O
InChIInChI=1S/C12H15NO3S2/c1-12(2)11(14)13(18(12,15)16)8-9-17-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyIDSRZHZJRXOMMY-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.73
Rot. Bonds4

About 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one (PubChem CID 79887218) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one
PubChem CID79887218
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one
SMILESCC1(C)C(=O)N(CCSc2ccccc2)S1(=O)=O
InChIInChI=1S/C12H15NO3S2/c1-12(2)11(14)13(18(12,15)16)8-9-17-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyIDSRZHZJRXOMMY-UHFFFAOYSA-N
XLogP1.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one (CID 79887218) is 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one is CC1(C)C(=O)N(CCSc2ccccc2)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one?
The InChIKey is IDSRZHZJRXOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-12(2)11(14)13(18(12,15)16)8-9-17-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one has a molecular weight of 285.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-(2-phenylsulfanylethyl)thiazetidin-3-one is sourced from PubChem (CID 79887218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).