(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone

C9H8ClNO3S — CID 11586819

IUPAC(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCS1(=O)=O
InChIInChI=1S/C9H8ClNO3S/c10-8-3-1-7(2-4-8)9(12)11-5-6-15(11,13)14/h1-4H,5-6H2
InChIKeyXPYMVRYGSKMDLR-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.13
Rot. Bonds1

About (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone

(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone (PubChem CID 11586819) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone
PubChem CID11586819
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCS1(=O)=O
InChIInChI=1S/C9H8ClNO3S/c10-8-3-1-7(2-4-8)9(12)11-5-6-15(11,13)14/h1-4H,5-6H2
InChIKeyXPYMVRYGSKMDLR-UHFFFAOYSA-N
XLogP1.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone (CID 11586819) is (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCS1(=O)=O.
What is the InChIKey of (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone?
The InChIKey is XPYMVRYGSKMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-8-3-1-7(2-4-8)9(12)11-5-6-15(11,13)14/h1-4H,5-6H2.
What are the key properties of (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone?
(4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone has a molecular weight of 245.69 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(1,1-dioxothiazetidin-2-yl)methanone is sourced from PubChem (CID 11586819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).