2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H9ClINO3S — CID 107606945

IUPAC2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(I)cc2Cl)S1(=O)=O
InChIInChI=1S/C10H9ClINO3S/c1-10(2)9(14)13(17(10,15)16)8-4-3-6(12)5-7(8)11/h3-5H,1-2H3
InChIKeyVDFCJADKIQZYAE-UHFFFAOYSA-N
MW385.61 g/mol
LogP2.40
Rot. Bonds1

About 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 107606945) has the molecular formula C10H9ClINO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID107606945
Molecular FormulaC10H9ClINO3S
Molecular Weight385.61 g/mol
Exact Mass384.90
IUPAC Name2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(I)cc2Cl)S1(=O)=O
InChIInChI=1S/C10H9ClINO3S/c1-10(2)9(14)13(17(10,15)16)8-4-3-6(12)5-7(8)11/h3-5H,1-2H3
InChIKeyVDFCJADKIQZYAE-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.61
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
CID 79875265
2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
4-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
CID 79876304
5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 82707967
3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
CID 107789783
7-(2-chloro-4-iodophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 107604998
9-(2-chloro-4-iodophenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 107605004
1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 107605981
1-(2-chloro-4-iodophenyl)-3,3-dimethylpiperazine
CID 107604020
2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875447
1-(2-chloro-4-iodophenyl)-2,5-dihydropyrrole
CID 107606932
6-chloro-3-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrimidine-2,4-dione
CID 107605037

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 107606945) is 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(c2ccc(I)cc2Cl)S1(=O)=O.
What is the InChIKey of 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is VDFCJADKIQZYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClINO3S/c1-10(2)9(14)13(17(10,15)16)8-4-3-6(12)5-7(8)11/h3-5H,1-2H3.
What are the key properties of 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 385.61 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 107606945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).