4-(3-methoxy-3-methylbutyl)sulfinylaniline

C12H19NO2S — CID 103020267

IUPAC4-(3-methoxy-3-methylbutyl)sulfinylaniline
SMILESCOC(C)(C)CCS(=O)c1ccc(N)cc1
InChIInChI=1S/C12H19NO2S/c1-12(2,15-3)8-9-16(14)11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyGXRKUVZYUNZFTG-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.19
Rot. Bonds5

About 4-(3-methoxy-3-methylbutyl)sulfinylaniline

4-(3-methoxy-3-methylbutyl)sulfinylaniline (PubChem CID 103020267) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutyl)sulfinylaniline.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutyl)sulfinylaniline
PubChem CID103020267
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-(3-methoxy-3-methylbutyl)sulfinylaniline
SMILESCOC(C)(C)CCS(=O)c1ccc(N)cc1
InChIInChI=1S/C12H19NO2S/c1-12(2,15-3)8-9-16(14)11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyGXRKUVZYUNZFTG-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methoxy-3-methylbutyl)sulfinylaniline?
The IUPAC name of 4-(3-methoxy-3-methylbutyl)sulfinylaniline (CID 103020267) is 4-(3-methoxy-3-methylbutyl)sulfinylaniline.
What is the SMILES notation for 4-(3-methoxy-3-methylbutyl)sulfinylaniline?
The canonical SMILES for 4-(3-methoxy-3-methylbutyl)sulfinylaniline is COC(C)(C)CCS(=O)c1ccc(N)cc1.
What is the InChIKey of 4-(3-methoxy-3-methylbutyl)sulfinylaniline?
The InChIKey is GXRKUVZYUNZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,15-3)8-9-16(14)11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3.
What are the key properties of 4-(3-methoxy-3-methylbutyl)sulfinylaniline?
4-(3-methoxy-3-methylbutyl)sulfinylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutyl)sulfinylaniline is sourced from PubChem (CID 103020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).