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

C12H15Br2NO3S — CID 62598403

IUPACN-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(Br)cc2Br)C1
InChIInChI=1S/C12H15Br2NO3S/c13-9-1-2-12(11(14)7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyKRMJNPPWTMTAIC-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.37
Rot. Bonds5

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

N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 62598403) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID62598403
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC NameN-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(Br)cc2Br)C1
InChIInChI=1S/C12H15Br2NO3S/c13-9-1-2-12(11(14)7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyKRMJNPPWTMTAIC-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.37
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-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 83234428
N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55167560
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
CID 62584532
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 113393623
N-[3-(2-bromo-4-methylphenoxy)propyl]cyclopentanamine
CID 62598188
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
CID 45158528
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 62598403) is N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCOc2ccc(Br)cc2Br)C1.
What is the InChIKey of N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KRMJNPPWTMTAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c13-9-1-2-12(11(14)7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 413.13 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62598403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).