4-(cyclobutylmethylsulfinyl)-2-methylaniline

C12H17NOS — CID 81182664

IUPAC4-(cyclobutylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2CCC2)ccc1N
InChIInChI=1S/C12H17NOS/c1-9-7-11(5-6-12(9)13)15(14)8-10-3-2-4-10/h5-7,10H,2-4,8,13H2,1H3
InChIKeyHQTBJMDDESEQSW-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.48
Rot. Bonds3

About 4-(cyclobutylmethylsulfinyl)-2-methylaniline

4-(cyclobutylmethylsulfinyl)-2-methylaniline (PubChem CID 81182664) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(cyclobutylmethylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name4-(cyclobutylmethylsulfinyl)-2-methylaniline
PubChem CID81182664
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-(cyclobutylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2CCC2)ccc1N
InChIInChI=1S/C12H17NOS/c1-9-7-11(5-6-12(9)13)15(14)8-10-3-2-4-10/h5-7,10H,2-4,8,13H2,1H3
InChIKeyHQTBJMDDESEQSW-UHFFFAOYSA-N
XLogP2.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.48
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-(cyclobutylmethylsulfinyl)-2-methylaniline?
The IUPAC name of 4-(cyclobutylmethylsulfinyl)-2-methylaniline (CID 81182664) is 4-(cyclobutylmethylsulfinyl)-2-methylaniline.
What is the SMILES notation for 4-(cyclobutylmethylsulfinyl)-2-methylaniline?
The canonical SMILES for 4-(cyclobutylmethylsulfinyl)-2-methylaniline is Cc1cc(S(=O)CC2CCC2)ccc1N.
What is the InChIKey of 4-(cyclobutylmethylsulfinyl)-2-methylaniline?
The InChIKey is HQTBJMDDESEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-7-11(5-6-12(9)13)15(14)8-10-3-2-4-10/h5-7,10H,2-4,8,13H2,1H3.
What are the key properties of 4-(cyclobutylmethylsulfinyl)-2-methylaniline?
4-(cyclobutylmethylsulfinyl)-2-methylaniline has a molecular weight of 223.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylsulfinyl)-2-methylaniline is sourced from PubChem (CID 81182664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).