4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline

C13H11BrClNS — CID 113334525

IUPAC4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C13H11BrClNS/c1-8-6-11(16)10(15)7-13(8)17-12-5-3-2-4-9(12)14/h2-7H,16H2,1H3
InChIKeyRFTQYDXDBHGJPM-UHFFFAOYSA-N
MW328.66 g/mol
LogP5.14
Rot. Bonds2

About 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline

4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline (PubChem CID 113334525) has the molecular formula C13H11BrClNS and a molecular weight of 328.66 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
PubChem CID113334525
Molecular FormulaC13H11BrClNS
Molecular Weight328.66 g/mol
Exact Mass326.95
IUPAC Name4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C13H11BrClNS/c1-8-6-11(16)10(15)7-13(8)17-12-5-3-2-4-9(12)14/h2-7H,16H2,1H3
InChIKeyRFTQYDXDBHGJPM-UHFFFAOYSA-N
XLogP5.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.66
LogP ≤ 55.14
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 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline (CID 113334525) is 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline is Cc1cc(N)c(Cl)cc1Sc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline?
The InChIKey is RFTQYDXDBHGJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNS/c1-8-6-11(16)10(15)7-13(8)17-12-5-3-2-4-9(12)14/h2-7H,16H2,1H3.
What are the key properties of 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline?
4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline has a molecular weight of 328.66 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline is sourced from PubChem (CID 113334525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).