5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline

C14H20BrNS — CID 64749505

IUPAC5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline
SMILESCCC1CCC(Sc2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H20BrNS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeyZQWIFDQDIDYNNL-UHFFFAOYSA-N
MW314.29 g/mol
LogP5.09
Rot. Bonds3

About 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline

5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline (PubChem CID 64749505) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline
PubChem CID64749505
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline
SMILESCCC1CCC(Sc2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H20BrNS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3
InChIKeyZQWIFDQDIDYNNL-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 55.09
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-(4-ethylcyclohexyl)sulfanylaniline?
The IUPAC name of 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline (CID 64749505) is 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline?
The canonical SMILES for 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline is CCC1CCC(Sc2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline?
The InChIKey is ZQWIFDQDIDYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h5,8-10,12H,2-4,6-7,16H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline?
5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline has a molecular weight of 314.29 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 64749505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).