4-(3-methylbutan-2-ylsulfinylmethyl)aniline

C12H19NOS — CID 107753664

IUPAC4-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-9(2)10(3)15(14)8-11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3
InChIKeyRCSDCQZXYBUBCT-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.56
Rot. Bonds4

About 4-(3-methylbutan-2-ylsulfinylmethyl)aniline

4-(3-methylbutan-2-ylsulfinylmethyl)aniline (PubChem CID 107753664) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfinylmethyl)aniline
PubChem CID107753664
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-9(2)10(3)15(14)8-11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3
InChIKeyRCSDCQZXYBUBCT-UHFFFAOYSA-N
XLogP2.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-(3-methylbutan-2-ylsulfinylmethyl)aniline (CID 107753664) is 4-(3-methylbutan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfinylmethyl)aniline is CC(C)C(C)S(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The InChIKey is RCSDCQZXYBUBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)10(3)15(14)8-11-4-6-12(13)7-5-11/h4-7,9-10H,8,13H2,1-3H3.
What are the key properties of 4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
4-(3-methylbutan-2-ylsulfinylmethyl)aniline has a molecular weight of 225.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 107753664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).