benzyl 3-(iodosulfanylamino)propanoate

C10H12INO2S — CID 145021382

IUPACbenzyl 3-(iodosulfanylamino)propanoate
SMILESO=C(CCNSI)OCc1ccccc1
InChIInChI=1S/C10H12INO2S/c11-15-12-7-6-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyUQJXYNXZEDFCQA-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.71
Rot. Bonds6

About benzyl 3-(iodosulfanylamino)propanoate

benzyl 3-(iodosulfanylamino)propanoate (PubChem CID 145021382) has the molecular formula C10H12INO2S and a molecular weight of 337.18 g/mol. Its IUPAC name is benzyl 3-(iodosulfanylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(iodosulfanylamino)propanoate
PubChem CID145021382
Molecular FormulaC10H12INO2S
Molecular Weight337.18 g/mol
Exact Mass336.96
IUPAC Namebenzyl 3-(iodosulfanylamino)propanoate
SMILESO=C(CCNSI)OCc1ccccc1
InChIInChI=1S/C10H12INO2S/c11-15-12-7-6-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyUQJXYNXZEDFCQA-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59270509
CID 59270509
dibenzyl 4-oxoheptanedioate
CID 14639376
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 3-(2-aminoanilino)propanoate
CID 134162303
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 2-chloroacetate
CID 8786
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
CID 139605857
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(iodosulfanylamino)propanoate?
The IUPAC name of benzyl 3-(iodosulfanylamino)propanoate (CID 145021382) is benzyl 3-(iodosulfanylamino)propanoate.
What is the SMILES notation for benzyl 3-(iodosulfanylamino)propanoate?
The canonical SMILES for benzyl 3-(iodosulfanylamino)propanoate is O=C(CCNSI)OCc1ccccc1.
What is the InChIKey of benzyl 3-(iodosulfanylamino)propanoate?
The InChIKey is UQJXYNXZEDFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2S/c11-15-12-7-6-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2.
What are the key properties of benzyl 3-(iodosulfanylamino)propanoate?
benzyl 3-(iodosulfanylamino)propanoate has a molecular weight of 337.18 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(iodosulfanylamino)propanoate is sourced from PubChem (CID 145021382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).