N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine

C10H11BrClNO2S — CID 81263687

IUPACN-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C10H11BrClNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyDXCKPXYQAXMTEK-UHFFFAOYSA-N
MW324.63 g/mol
LogP2.70
Rot. Bonds2

About N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine

N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 81263687) has the molecular formula C10H11BrClNO2S and a molecular weight of 324.63 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
PubChem CID81263687
Molecular FormulaC10H11BrClNO2S
Molecular Weight324.63 g/mol
Exact Mass322.94
IUPAC NameN-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C10H11BrClNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyDXCKPXYQAXMTEK-UHFFFAOYSA-N
XLogP2.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.63
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
CID 81264155
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81267865
N-(2-bromo-5-chlorophenyl)pyrrolidin-3-amine
CID 81264104
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 81264539
N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
CID 81292372

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine (CID 81263687) is N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(Nc2cc(Cl)ccc2Br)C1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is DXCKPXYQAXMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO2S/c11-9-2-1-7(12)5-10(9)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2.
What are the key properties of N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine?
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 324.63 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81263687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).