N-(2-iodoethyl)-2-phenoxyethanethioamide

C10H12INOS — CID 86047546

IUPACN-(2-iodoethyl)-2-phenoxyethanethioamide
SMILESS=C(COc1ccccc1)NCCI
InChIInChI=1S/C10H12INOS/c11-6-7-12-10(14)8-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)
InChIKeySVBRVKXWCFJPHC-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.42
Rot. Bonds5

About N-(2-iodoethyl)-2-phenoxyethanethioamide

N-(2-iodoethyl)-2-phenoxyethanethioamide (PubChem CID 86047546) has the molecular formula C10H12INOS and a molecular weight of 321.18 g/mol. Its IUPAC name is N-(2-iodoethyl)-2-phenoxyethanethioamide.

Molecular Properties

Compound NameN-(2-iodoethyl)-2-phenoxyethanethioamide
PubChem CID86047546
Molecular FormulaC10H12INOS
Molecular Weight321.18 g/mol
Exact Mass320.97
IUPAC NameN-(2-iodoethyl)-2-phenoxyethanethioamide
SMILESS=C(COc1ccccc1)NCCI
InChIInChI=1S/C10H12INOS/c11-6-7-12-10(14)8-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)
InChIKeySVBRVKXWCFJPHC-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-phenoxyethanethioamide
CID 86047540
O-methyl 2-phenoxyethanethioate
CID 154302065
N-(3-amino-3-sulfanylidenepropyl)-2-phenoxyacetamide
CID 62666698
3-phenoxy-2-sulfanylidenepropanoic acid
CID 54414786
3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea
CID 54217764
N-(2-amino-2-sulfanylideneethyl)-2-phenoxyacetamide
CID 61126897
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxy-N-phenyl-N-(phenylcarbamothioyl)acetamide
CID 87658528
N-[(E)-ethylideneamino]-2-phenoxyacetamide
CID 6533905
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126

Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-2-phenoxyethanethioamide?
The IUPAC name of N-(2-iodoethyl)-2-phenoxyethanethioamide (CID 86047546) is N-(2-iodoethyl)-2-phenoxyethanethioamide.
What is the SMILES notation for N-(2-iodoethyl)-2-phenoxyethanethioamide?
The canonical SMILES for N-(2-iodoethyl)-2-phenoxyethanethioamide is S=C(COc1ccccc1)NCCI.
What is the InChIKey of N-(2-iodoethyl)-2-phenoxyethanethioamide?
The InChIKey is SVBRVKXWCFJPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INOS/c11-6-7-12-10(14)8-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14).
What are the key properties of N-(2-iodoethyl)-2-phenoxyethanethioamide?
N-(2-iodoethyl)-2-phenoxyethanethioamide has a molecular weight of 321.18 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-2-phenoxyethanethioamide is sourced from PubChem (CID 86047546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).