N-(5-bromo-2-chlorophenyl)thietan-3-amine

C9H9BrClNS — CID 130870688

IUPACN-(5-bromo-2-chlorophenyl)thietan-3-amine
SMILESClc1ccc(Br)cc1NC1CSC1
InChIInChI=1S/C9H9BrClNS/c10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,7,12H,4-5H2
InChIKeyLOIGFRIOWNQTTO-UHFFFAOYSA-N
MW278.60 g/mol
LogP3.63
Rot. Bonds2

About N-(5-bromo-2-chlorophenyl)thietan-3-amine

N-(5-bromo-2-chlorophenyl)thietan-3-amine (PubChem CID 130870688) has the molecular formula C9H9BrClNS and a molecular weight of 278.60 g/mol. Its IUPAC name is N-(5-bromo-2-chlorophenyl)thietan-3-amine.

Molecular Properties

Compound NameN-(5-bromo-2-chlorophenyl)thietan-3-amine
PubChem CID130870688
Molecular FormulaC9H9BrClNS
Molecular Weight278.60 g/mol
Exact Mass276.93
IUPAC NameN-(5-bromo-2-chlorophenyl)thietan-3-amine
SMILESClc1ccc(Br)cc1NC1CSC1
InChIInChI=1S/C9H9BrClNS/c10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,7,12H,4-5H2
InChIKeyLOIGFRIOWNQTTO-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chlorophenyl)thietan-3-amine?
The IUPAC name of N-(5-bromo-2-chlorophenyl)thietan-3-amine (CID 130870688) is N-(5-bromo-2-chlorophenyl)thietan-3-amine.
What is the SMILES notation for N-(5-bromo-2-chlorophenyl)thietan-3-amine?
The canonical SMILES for N-(5-bromo-2-chlorophenyl)thietan-3-amine is Clc1ccc(Br)cc1NC1CSC1.
What is the InChIKey of N-(5-bromo-2-chlorophenyl)thietan-3-amine?
The InChIKey is LOIGFRIOWNQTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNS/c10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,7,12H,4-5H2.
What are the key properties of N-(5-bromo-2-chlorophenyl)thietan-3-amine?
N-(5-bromo-2-chlorophenyl)thietan-3-amine has a molecular weight of 278.60 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chlorophenyl)thietan-3-amine is sourced from PubChem (CID 130870688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).