(1,1-dioxothiazetidin-2-yl)-phenylmethanone

C9H9NO3S — CID 10081878

IUPAC(1,1-dioxothiazetidin-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCS1(=O)=O
InChIInChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2
InChIKeyXLLMJOHDEIURNN-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.47
Rot. Bonds1

About (1,1-dioxothiazetidin-2-yl)-phenylmethanone

(1,1-dioxothiazetidin-2-yl)-phenylmethanone (PubChem CID 10081878) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (1,1-dioxothiazetidin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,1-dioxothiazetidin-2-yl)-phenylmethanone
PubChem CID10081878
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(1,1-dioxothiazetidin-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCS1(=O)=O
InChIInChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2
InChIKeyXLLMJOHDEIURNN-UHFFFAOYSA-N
XLogP0.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiazetidin-2-yl)-phenylmethanone?
The IUPAC name of (1,1-dioxothiazetidin-2-yl)-phenylmethanone (CID 10081878) is (1,1-dioxothiazetidin-2-yl)-phenylmethanone.
What is the SMILES notation for (1,1-dioxothiazetidin-2-yl)-phenylmethanone?
The canonical SMILES for (1,1-dioxothiazetidin-2-yl)-phenylmethanone is O=C(c1ccccc1)N1CCS1(=O)=O.
What is the InChIKey of (1,1-dioxothiazetidin-2-yl)-phenylmethanone?
The InChIKey is XLLMJOHDEIURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2.
What are the key properties of (1,1-dioxothiazetidin-2-yl)-phenylmethanone?
(1,1-dioxothiazetidin-2-yl)-phenylmethanone has a molecular weight of 211.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiazetidin-2-yl)-phenylmethanone is sourced from PubChem (CID 10081878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).