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

C9H9ClN2O3S — CID 141273115

IUPACS-[carbamoyl(chloro)amino] 2-phenoxyethanethioate
SMILESNC(=O)N(Cl)SC(=O)COc1ccccc1
InChIInChI=1S/C9H9ClN2O3S/c10-12(9(11)14)16-8(13)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)
InChIKeyJDJYCZSPUBXSAH-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.77
Rot. Bonds3

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

S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate (PubChem CID 141273115) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate.

Molecular Properties

Compound NameS-[carbamoyl(chloro)amino] 2-phenoxyethanethioate
PubChem CID141273115
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC NameS-[carbamoyl(chloro)amino] 2-phenoxyethanethioate
SMILESNC(=O)N(Cl)SC(=O)COc1ccccc1
InChIInChI=1S/C9H9ClN2O3S/c10-12(9(11)14)16-8(13)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)
InChIKeyJDJYCZSPUBXSAH-UHFFFAOYSA-N
XLogP1.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.77
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-[chloro(chlorocarbamoyl)amino] 2-phenoxyethanethioate
CID 118039152
methyl thiohypochlorite;2-phenoxyacetamide
CID 143004120
potassium;hydride;2-phenoxyacetamide
CID 175513799
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
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
2-(4-phenoxybutoxy)acetamide
CID 122703944
imidazolidine-2,4-dione;2-phenoxyacetyl chloride
CID 160838277
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275

Frequently Asked Questions

What is the IUPAC name of S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate?
The IUPAC name of S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate (CID 141273115) is S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate.
What is the SMILES notation for S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate?
The canonical SMILES for S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate is NC(=O)N(Cl)SC(=O)COc1ccccc1.
What is the InChIKey of S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate?
The InChIKey is JDJYCZSPUBXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3S/c10-12(9(11)14)16-8(13)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14).
What are the key properties of S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate?
S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate has a molecular weight of 260.70 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[carbamoyl(chloro)amino] 2-phenoxyethanethioate is sourced from PubChem (CID 141273115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).