4-cyclohexylsulfanyl-2-methylaniline

C13H19NS — CID 47002735

IUPAC4-cyclohexylsulfanyl-2-methylaniline
SMILESCc1cc(SC2CCCCC2)ccc1N
InChIInChI=1S/C13H19NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h7-9,11H,2-6,14H2,1H3
InChIKeyOOGYGQCVDMVGCA-UHFFFAOYSA-N
MW221.37 g/mol
LogP4.00
Rot. Bonds2

About 4-cyclohexylsulfanyl-2-methylaniline

4-cyclohexylsulfanyl-2-methylaniline (PubChem CID 47002735) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-2-methylaniline.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-2-methylaniline
PubChem CID47002735
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-cyclohexylsulfanyl-2-methylaniline
SMILESCc1cc(SC2CCCCC2)ccc1N
InChIInChI=1S/C13H19NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h7-9,11H,2-6,14H2,1H3
InChIKeyOOGYGQCVDMVGCA-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.00
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-cyclohexylsulfanyl-2-methylaniline?
The IUPAC name of 4-cyclohexylsulfanyl-2-methylaniline (CID 47002735) is 4-cyclohexylsulfanyl-2-methylaniline.
What is the SMILES notation for 4-cyclohexylsulfanyl-2-methylaniline?
The canonical SMILES for 4-cyclohexylsulfanyl-2-methylaniline is Cc1cc(SC2CCCCC2)ccc1N.
What is the InChIKey of 4-cyclohexylsulfanyl-2-methylaniline?
The InChIKey is OOGYGQCVDMVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h7-9,11H,2-6,14H2,1H3.
What are the key properties of 4-cyclohexylsulfanyl-2-methylaniline?
4-cyclohexylsulfanyl-2-methylaniline has a molecular weight of 221.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-2-methylaniline is sourced from PubChem (CID 47002735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).