3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline

C15H23NS — CID 79141261

IUPAC3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline
SMILESCCC1CCCCC1Sc1cc(N)ccc1C
InChIInChI=1S/C15H23NS/c1-3-12-6-4-5-7-14(12)17-15-10-13(16)9-8-11(15)2/h8-10,12,14H,3-7,16H2,1-2H3
InChIKeyQBXPXMHLVSHOSE-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.64
Rot. Bonds3

About 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline

3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline (PubChem CID 79141261) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline.

Molecular Properties

Compound Name3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline
PubChem CID79141261
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline
SMILESCCC1CCCCC1Sc1cc(N)ccc1C
InChIInChI=1S/C15H23NS/c1-3-12-6-4-5-7-14(12)17-15-10-13(16)9-8-11(15)2/h8-10,12,14H,3-7,16H2,1-2H3
InChIKeyQBXPXMHLVSHOSE-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.64
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 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline?
The IUPAC name of 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline (CID 79141261) is 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline.
What is the SMILES notation for 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline?
The canonical SMILES for 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline is CCC1CCCCC1Sc1cc(N)ccc1C.
What is the InChIKey of 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline?
The InChIKey is QBXPXMHLVSHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-12-6-4-5-7-14(12)17-15-10-13(16)9-8-11(15)2/h8-10,12,14H,3-7,16H2,1-2H3.
What are the key properties of 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline?
3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline has a molecular weight of 249.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylcyclohexyl)sulfanyl-4-methylaniline is sourced from PubChem (CID 79141261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).