2-(oxan-2-ylmethylsulfinyl)aniline

C12H17NO2S — CID 61368624

IUPAC2-(oxan-2-ylmethylsulfinyl)aniline
SMILESNc1ccccc1S(=O)CC1CCCCO1
InChIInChI=1S/C12H17NO2S/c13-11-6-1-2-7-12(11)16(14)9-10-5-3-4-8-15-10/h1-2,6-7,10H,3-5,8-9,13H2
InChIKeyKLTSAHRLGPESQC-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.95
Rot. Bonds3

About 2-(oxan-2-ylmethylsulfinyl)aniline

2-(oxan-2-ylmethylsulfinyl)aniline (PubChem CID 61368624) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfinyl)aniline
PubChem CID61368624
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(oxan-2-ylmethylsulfinyl)aniline
SMILESNc1ccccc1S(=O)CC1CCCCO1
InChIInChI=1S/C12H17NO2S/c13-11-6-1-2-7-12(11)16(14)9-10-5-3-4-8-15-10/h1-2,6-7,10H,3-5,8-9,13H2
InChIKeyKLTSAHRLGPESQC-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(oxan-2-ylmethylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
3,5-difluoro-4-(oxan-2-ylmethylsulfinyl)aniline
CID 61369622
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
2-amino-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014409
1-(2-aminophenyl)-N-(oxan-2-ylmethyl)methanesulfonamide
CID 62021688
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
2-(2-aminophenyl)-N-(oxan-2-ylmethyl)acetamide
CID 55014268
3-[(4-ethylmorpholin-2-yl)methylsulfinyl]-2-methylaniline
CID 81190289
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
(2R)-2-[[(R)-(5-bromo-2-methoxyphenyl)sulfinyl]methyl]oxolane
CID 124627526
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
CID 81176304

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfinyl)aniline?
The IUPAC name of 2-(oxan-2-ylmethylsulfinyl)aniline (CID 61368624) is 2-(oxan-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-(oxan-2-ylmethylsulfinyl)aniline is Nc1ccccc1S(=O)CC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfinyl)aniline?
The InChIKey is KLTSAHRLGPESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-11-6-1-2-7-12(11)16(14)9-10-5-3-4-8-15-10/h1-2,6-7,10H,3-5,8-9,13H2.
What are the key properties of 2-(oxan-2-ylmethylsulfinyl)aniline?
2-(oxan-2-ylmethylsulfinyl)aniline has a molecular weight of 239.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 61368624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).