(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H20INO3S — CID 124628940

IUPAC(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCOc1cccc(I)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20INO3S/c1-16(13-6-9-20(17,18)11-13)7-3-8-19-14-5-2-4-12(15)10-14/h2,4-5,10,13H,3,6-9,11H2,1H3/t13-/m1/s1
InChIKeyKROFIMUZSOTWEU-CYBMUJFWSA-N
MW409.29 g/mol
LogP2.18
Rot. Bonds6

About (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine

(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 124628940) has the molecular formula C14H20INO3S and a molecular weight of 409.29 g/mol. Its IUPAC name is (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID124628940
Molecular FormulaC14H20INO3S
Molecular Weight409.29 g/mol
Exact Mass409.02
IUPAC Name(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCOc1cccc(I)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20INO3S/c1-16(13-6-9-20(17,18)11-13)7-3-8-19-14-5-2-4-12(15)10-14/h2,4-5,10,13H,3,6-9,11H2,1H3/t13-/m1/s1
InChIKeyKROFIMUZSOTWEU-CYBMUJFWSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60507014
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 43030993
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
CID 129421409
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 131950385
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
N-(1,1-dioxothiolan-3-yl)-N',N'-dimethyl-2-(3-propan-2-ylphenoxy)acetohydrazide
CID 55640454

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 124628940) is (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCCOc1cccc(I)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KROFIMUZSOTWEU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20INO3S/c1-16(13-6-9-20(17,18)11-13)7-3-8-19-14-5-2-4-12(15)10-14/h2,4-5,10,13H,3,6-9,11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 409.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).