5-bromo-2-chloro-4-propan-2-ylsulfanylaniline

C9H11BrClNS — CID 130698423

IUPAC5-bromo-2-chloro-4-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(Cl)c(N)cc1Br
InChIInChI=1S/C9H11BrClNS/c1-5(2)13-9-4-7(11)8(12)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeyCSWLBPOVMBMYRT-UHFFFAOYSA-N
MW280.62 g/mol
LogP4.19
Rot. Bonds2

About 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline

5-bromo-2-chloro-4-propan-2-ylsulfanylaniline (PubChem CID 130698423) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-chloro-4-propan-2-ylsulfanylaniline
PubChem CID130698423
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC Name5-bromo-2-chloro-4-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(Cl)c(N)cc1Br
InChIInChI=1S/C9H11BrClNS/c1-5(2)13-9-4-7(11)8(12)3-6(9)10/h3-5H,12H2,1-2H3
InChIKeyCSWLBPOVMBMYRT-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline?
The IUPAC name of 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline (CID 130698423) is 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline.
What is the SMILES notation for 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline?
The canonical SMILES for 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline is CC(C)Sc1cc(Cl)c(N)cc1Br.
What is the InChIKey of 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline?
The InChIKey is CSWLBPOVMBMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c1-5(2)13-9-4-7(11)8(12)3-6(9)10/h3-5H,12H2,1-2H3.
What are the key properties of 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline?
5-bromo-2-chloro-4-propan-2-ylsulfanylaniline has a molecular weight of 280.62 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-propan-2-ylsulfanylaniline is sourced from PubChem (CID 130698423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).