(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone

C12H15NO3S — CID 11021405

IUPAC(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone
SMILESCC(C)C1CN(C(=O)c2ccccc2)S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-9(2)11-8-13(17(11,15)16)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyUNSLAWBGINRUCU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.50
Rot. Bonds2

About (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone

(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone (PubChem CID 11021405) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone
PubChem CID11021405
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone
SMILESCC(C)C1CN(C(=O)c2ccccc2)S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-9(2)11-8-13(17(11,15)16)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyUNSLAWBGINRUCU-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone?
The IUPAC name of (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone (CID 11021405) is (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone.
What is the SMILES notation for (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone?
The canonical SMILES for (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone is CC(C)C1CN(C(=O)c2ccccc2)S1(=O)=O.
What is the InChIKey of (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone?
The InChIKey is UNSLAWBGINRUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(2)11-8-13(17(11,15)16)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone?
(1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone has a molecular weight of 253.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-4-propan-2-ylthiazetidin-2-yl)-phenylmethanone is sourced from PubChem (CID 11021405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).