2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline

C12H17BrN2S — CID 106440977

IUPAC2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline
SMILESNc1cc(Br)ccc1SC1CCCCC1N
InChIInChI=1S/C12H17BrN2S/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h5-7,9,11H,1-4,14-15H2
InChIKeySABPOENUKYCSBF-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.39
Rot. Bonds2

About 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline

2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline (PubChem CID 106440977) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline.

Molecular Properties

Compound Name2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline
PubChem CID106440977
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline
SMILESNc1cc(Br)ccc1SC1CCCCC1N
InChIInChI=1S/C12H17BrN2S/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h5-7,9,11H,1-4,14-15H2
InChIKeySABPOENUKYCSBF-UHFFFAOYSA-N
XLogP3.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline?
The IUPAC name of 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline (CID 106440977) is 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline.
What is the SMILES notation for 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline?
The canonical SMILES for 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline is Nc1cc(Br)ccc1SC1CCCCC1N.
What is the InChIKey of 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline?
The InChIKey is SABPOENUKYCSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h5-7,9,11H,1-4,14-15H2.
What are the key properties of 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline?
2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline has a molecular weight of 301.25 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclohexyl)sulfanyl-5-bromoaniline is sourced from PubChem (CID 106440977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).