2-(cyclopropylmethylsulfinyl)-6-methylaniline

C11H15NOS — CID 81187064

IUPAC2-(cyclopropylmethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)CC2CC2)c1N
InChIInChI=1S/C11H15NOS/c1-8-3-2-4-10(11(8)12)14(13)7-9-5-6-9/h2-4,9H,5-7,12H2,1H3
InChIKeyOHVWBFUGLIGEKG-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.09
Rot. Bonds3

About 2-(cyclopropylmethylsulfinyl)-6-methylaniline

2-(cyclopropylmethylsulfinyl)-6-methylaniline (PubChem CID 81187064) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfinyl)-6-methylaniline.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfinyl)-6-methylaniline
PubChem CID81187064
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(cyclopropylmethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)CC2CC2)c1N
InChIInChI=1S/C11H15NOS/c1-8-3-2-4-10(11(8)12)14(13)7-9-5-6-9/h2-4,9H,5-7,12H2,1H3
InChIKeyOHVWBFUGLIGEKG-UHFFFAOYSA-N
XLogP2.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.09
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 2-(cyclopropylmethylsulfinyl)-6-methylaniline?
The IUPAC name of 2-(cyclopropylmethylsulfinyl)-6-methylaniline (CID 81187064) is 2-(cyclopropylmethylsulfinyl)-6-methylaniline.
What is the SMILES notation for 2-(cyclopropylmethylsulfinyl)-6-methylaniline?
The canonical SMILES for 2-(cyclopropylmethylsulfinyl)-6-methylaniline is Cc1cccc(S(=O)CC2CC2)c1N.
What is the InChIKey of 2-(cyclopropylmethylsulfinyl)-6-methylaniline?
The InChIKey is OHVWBFUGLIGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8-3-2-4-10(11(8)12)14(13)7-9-5-6-9/h2-4,9H,5-7,12H2,1H3.
What are the key properties of 2-(cyclopropylmethylsulfinyl)-6-methylaniline?
2-(cyclopropylmethylsulfinyl)-6-methylaniline has a molecular weight of 209.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfinyl)-6-methylaniline is sourced from PubChem (CID 81187064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).