4-(cyclohexylmethylsulfinyl)aniline

C13H19NOS — CID 61369022

IUPAC4-(cyclohexylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCCCC2)cc1
InChIInChI=1S/C13H19NOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10,14H2
InChIKeyKQNPHOSGMVNJHF-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.96
Rot. Bonds3

About 4-(cyclohexylmethylsulfinyl)aniline

4-(cyclohexylmethylsulfinyl)aniline (PubChem CID 61369022) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfinyl)aniline.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfinyl)aniline
PubChem CID61369022
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-(cyclohexylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCCCC2)cc1
InChIInChI=1S/C13H19NOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10,14H2
InChIKeyKQNPHOSGMVNJHF-UHFFFAOYSA-N
XLogP2.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.96
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-(cyclohexylmethylsulfinyl)aniline?
The IUPAC name of 4-(cyclohexylmethylsulfinyl)aniline (CID 61369022) is 4-(cyclohexylmethylsulfinyl)aniline.
What is the SMILES notation for 4-(cyclohexylmethylsulfinyl)aniline?
The canonical SMILES for 4-(cyclohexylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexylmethylsulfinyl)aniline?
The InChIKey is KQNPHOSGMVNJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-12-6-8-13(9-7-12)16(15)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10,14H2.
What are the key properties of 4-(cyclohexylmethylsulfinyl)aniline?
4-(cyclohexylmethylsulfinyl)aniline has a molecular weight of 237.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfinyl)aniline is sourced from PubChem (CID 61369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).