S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate

C9H8Cl2N2O3S — CID 118039152

IUPACS-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate
SMILESO=C(COc1ccccc1)SN(Cl)C(=O)NCl
InChIInChI=1S/C9H8Cl2N2O3S/c10-12-9(15)13(11)17-8(14)6-16-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)
InChIKeyPMIFPSZCOJPQSD-UHFFFAOYSA-N
MW295.15 g/mol
LogP2.56
Rot. Bonds3

About S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate

S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate (PubChem CID 118039152) has the molecular formula C9H8Cl2N2O3S and a molecular weight of 295.15 g/mol. Its IUPAC name is S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate.

Molecular Properties

Compound NameS-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate
PubChem CID118039152
Molecular FormulaC9H8Cl2N2O3S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC NameS-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate
SMILESO=C(COc1ccccc1)SN(Cl)C(=O)NCl
InChIInChI=1S/C9H8Cl2N2O3S/c10-12-9(15)13(11)17-8(14)6-16-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)
InChIKeyPMIFPSZCOJPQSD-UHFFFAOYSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate
CID 141273115
N'-chloro-2-phenoxyacetohydrazide
CID 174818653
chloromethane;2-phenoxyacetic acid
CID 157255542
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126
methyl thiohypochlorite;2-phenoxyacetamide
CID 143004120
imidazolidine-2,4-dione;2-phenoxyacetyl chloride
CID 160838277
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
methyl 3-phenoxy-2-(phenoxymethyl)prop-2-enoate
CID 131845305
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641

Frequently Asked Questions

What is the IUPAC name of S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate?
The IUPAC name of S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate (CID 118039152) is S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate.
What is the SMILES notation for S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate?
The canonical SMILES for S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate is O=C(COc1ccccc1)SN(Cl)C(=O)NCl.
What is the InChIKey of S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate?
The InChIKey is PMIFPSZCOJPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O3S/c10-12-9(15)13(11)17-8(14)6-16-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15).
What are the key properties of S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate?
S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate has a molecular weight of 295.15 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate is sourced from PubChem (CID 118039152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).