N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine

C13H18BrNO3S — CID 60720146

IUPACN-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCCOc2ccc(Br)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-13(6-9-19(16,17)10-13)15-7-8-18-12-4-2-11(14)3-5-12/h2-5,15H,6-10H2,1H3
InChIKeyKFDFZNRKSYAIJN-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.99
Rot. Bonds5

About N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 60720146) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID60720146
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCCOc2ccc(Br)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-13(6-9-19(16,17)10-13)15-7-8-18-12-4-2-11(14)3-5-12/h2-5,15H,6-10H2,1H3
InChIKeyKFDFZNRKSYAIJN-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 60655415
4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8849501
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 51146186
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-propan-2-ylphenoxy)propanamide
CID 95151921
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
CID 71940753
N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine
CID 83021906
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 60720146) is N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCCOc2ccc(Br)cc2)CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KFDFZNRKSYAIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(6-9-19(16,17)10-13)15-7-8-18-12-4-2-11(14)3-5-12/h2-5,15H,6-10H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 348.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60720146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).