2-(oxolan-2-ylmethylsulfinylmethyl)aniline

C12H17NO2S — CID 106495315

IUPAC2-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1ccccc1CS(=O)CC1CCCO1
InChIInChI=1S/C12H17NO2S/c13-12-6-2-1-4-10(12)8-16(14)9-11-5-3-7-15-11/h1-2,4,6,11H,3,5,7-9,13H2
InChIKeyXMDPPPIREDTYSC-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.70
Rot. Bonds4

About 2-(oxolan-2-ylmethylsulfinylmethyl)aniline

2-(oxolan-2-ylmethylsulfinylmethyl)aniline (PubChem CID 106495315) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfinylmethyl)aniline
PubChem CID106495315
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1ccccc1CS(=O)CC1CCCO1
InChIInChI=1S/C12H17NO2S/c13-12-6-2-1-4-10(12)8-16(14)9-11-5-3-7-15-11/h1-2,4,6,11H,3,5,7-9,13H2
InChIKeyXMDPPPIREDTYSC-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
2-(oxan-2-ylmethylsulfinyl)aniline
CID 61368624
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884
2-(2-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430866
3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 106495202
1-(2-aminophenyl)-N-(oxan-2-ylmethyl)methanesulfonamide
CID 62021688
2-[3-[2-(oxolan-2-yl)ethylamino]propyl]aniline
CID 107274414
2-(2-aminophenyl)-N-(oxan-2-ylmethyl)acetamide
CID 55014268

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The IUPAC name of 2-(oxolan-2-ylmethylsulfinylmethyl)aniline (CID 106495315) is 2-(oxolan-2-ylmethylsulfinylmethyl)aniline.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfinylmethyl)aniline is Nc1ccccc1CS(=O)CC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The InChIKey is XMDPPPIREDTYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-12-6-2-1-4-10(12)8-16(14)9-11-5-3-7-15-11/h1-2,4,6,11H,3,5,7-9,13H2.
What are the key properties of 2-(oxolan-2-ylmethylsulfinylmethyl)aniline?
2-(oxolan-2-ylmethylsulfinylmethyl)aniline has a molecular weight of 239.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfinylmethyl)aniline is sourced from PubChem (CID 106495315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).