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

C11H13BrClNO2S — CID 81264463

IUPACN-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C11H13BrClNO2S/c12-10-4-3-8(13)6-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeyZNHLLTZVFLEUOZ-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.09
Rot. Bonds2

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

N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine (PubChem CID 81264463) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
PubChem CID81264463
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC NameN-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(Nc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C11H13BrClNO2S/c12-10-4-3-8(13)6-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeyZNHLLTZVFLEUOZ-UHFFFAOYSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,1-dioxothian-3-amine
CID 63911658
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
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
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 81264539

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine (CID 81264463) is N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(Nc2cc(Cl)ccc2Br)C1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine?
The InChIKey is ZNHLLTZVFLEUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c12-10-4-3-8(13)6-11(10)14-9-2-1-5-17(15,16)7-9/h3-4,6,9,14H,1-2,5,7H2.
What are the key properties of N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine?
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine has a molecular weight of 338.65 g/mol, XLogP of 3.09, 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-dioxothian-3-amine is sourced from PubChem (CID 81264463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).