2-(2-aminocyclohexyl)sulfanyl-6-methylaniline

C13H20N2S — CID 106440999

IUPAC2-(2-aminocyclohexyl)sulfanyl-6-methylaniline
SMILESCc1cccc(SC2CCCCC2N)c1N
InChIInChI=1S/C13H20N2S/c1-9-5-4-8-12(13(9)15)16-11-7-3-2-6-10(11)14/h4-5,8,10-11H,2-3,6-7,14-15H2,1H3
InChIKeyNTOCLCUOPORHDG-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.94
Rot. Bonds2

About 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline

2-(2-aminocyclohexyl)sulfanyl-6-methylaniline (PubChem CID 106440999) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline.

Molecular Properties

Compound Name2-(2-aminocyclohexyl)sulfanyl-6-methylaniline
PubChem CID106440999
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(2-aminocyclohexyl)sulfanyl-6-methylaniline
SMILESCc1cccc(SC2CCCCC2N)c1N
InChIInChI=1S/C13H20N2S/c1-9-5-4-8-12(13(9)15)16-11-7-3-2-6-10(11)14/h4-5,8,10-11H,2-3,6-7,14-15H2,1H3
InChIKeyNTOCLCUOPORHDG-UHFFFAOYSA-N
XLogP2.94
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.94
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-6-methylaniline?
The IUPAC name of 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline (CID 106440999) is 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline.
What is the SMILES notation for 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline?
The canonical SMILES for 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline is Cc1cccc(SC2CCCCC2N)c1N.
What is the InChIKey of 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline?
The InChIKey is NTOCLCUOPORHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-5-4-8-12(13(9)15)16-11-7-3-2-6-10(11)14/h4-5,8,10-11H,2-3,6-7,14-15H2,1H3.
What are the key properties of 2-(2-aminocyclohexyl)sulfanyl-6-methylaniline?
2-(2-aminocyclohexyl)sulfanyl-6-methylaniline has a molecular weight of 236.38 g/mol, XLogP of 2.94, 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-6-methylaniline is sourced from PubChem (CID 106440999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).