(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C15H20ClNO3S — CID 97085930

IUPAC(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(CCOc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-2-7-17(14-6-10-21(18,19)12-14)8-9-20-15-5-3-4-13(16)11-15/h2-5,11,14H,1,6-10,12H2/t14-/m1/s1
InChIKeyZOTAPADMVPCJRE-CQSZACIVSA-N
MW329.85 g/mol
LogP2.39
Rot. Bonds7

About (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 97085930) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID97085930
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(CCOc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-2-7-17(14-6-10-21(18,19)12-14)8-9-20-15-5-3-4-13(16)11-15/h2-5,11,14H,1,6-10,12H2/t14-/m1/s1
InChIKeyZOTAPADMVPCJRE-CQSZACIVSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 131950385
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60507014
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 124628940
N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 95173693
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
CID 60953888
3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 129368139

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 97085930) is (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(CCOc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is ZOTAPADMVPCJRE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-2-7-17(14-6-10-21(18,19)12-14)8-9-20-15-5-3-4-13(16)11-15/h2-5,11,14H,1,6-10,12H2/t14-/m1/s1.
What are the key properties of (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 329.85 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 97085930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).