2-methyl-4-pentan-3-ylsulfinylaniline

C12H19NOS — CID 81181489

IUPAC2-methyl-4-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NOS/c1-4-10(5-2)15(14)11-6-7-12(13)9(3)8-11/h6-8,10H,4-5,13H2,1-3H3
InChIKeyUOTHFFHXSKXBBC-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.87
Rot. Bonds4

About 2-methyl-4-pentan-3-ylsulfinylaniline

2-methyl-4-pentan-3-ylsulfinylaniline (PubChem CID 81181489) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-methyl-4-pentan-3-ylsulfinylaniline.

Molecular Properties

Compound Name2-methyl-4-pentan-3-ylsulfinylaniline
PubChem CID81181489
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-methyl-4-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NOS/c1-4-10(5-2)15(14)11-6-7-12(13)9(3)8-11/h6-8,10H,4-5,13H2,1-3H3
InChIKeyUOTHFFHXSKXBBC-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methylbenzenesulfinate
CID 57056703
2-(4-amino-3-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
CID 81182077
4-chloro-2-pentan-3-ylsulfinylaniline
CID 81181297
4-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81182649
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493
2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
CID 23123799
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
2-methyl-4-(2-phenylethylsulfinyl)aniline
CID 81182411
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
CID 81181663

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentan-3-ylsulfinylaniline?
The IUPAC name of 2-methyl-4-pentan-3-ylsulfinylaniline (CID 81181489) is 2-methyl-4-pentan-3-ylsulfinylaniline.
What is the SMILES notation for 2-methyl-4-pentan-3-ylsulfinylaniline?
The canonical SMILES for 2-methyl-4-pentan-3-ylsulfinylaniline is CCC(CC)S(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 2-methyl-4-pentan-3-ylsulfinylaniline?
The InChIKey is UOTHFFHXSKXBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-10(5-2)15(14)11-6-7-12(13)9(3)8-11/h6-8,10H,4-5,13H2,1-3H3.
What are the key properties of 2-methyl-4-pentan-3-ylsulfinylaniline?
2-methyl-4-pentan-3-ylsulfinylaniline has a molecular weight of 225.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentan-3-ylsulfinylaniline is sourced from PubChem (CID 81181489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).