3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline

C14H21NO2S — CID 81191890

IUPAC3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
SMILESCc1cc(N)ccc1S(=O)CCCC1CCCO1
InChIInChI=1S/C14H21NO2S/c1-11-10-12(15)6-7-14(11)18(16)9-3-5-13-4-2-8-17-13/h6-7,10,13H,2-5,8-9,15H2,1H3
InChIKeyNFFHLJUFORWGNG-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.64
Rot. Bonds5

About 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline

3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline (PubChem CID 81191890) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
PubChem CID81191890
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
SMILESCc1cc(N)ccc1S(=O)CCCC1CCCO1
InChIInChI=1S/C14H21NO2S/c1-11-10-12(15)6-7-14(11)18(16)9-3-5-13-4-2-8-17-13/h6-7,10,13H,2-5,8-9,15H2,1H3
InChIKeyNFFHLJUFORWGNG-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.64
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-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81192653
4-[2-(oxolan-2-yl)ethylsulfinyl]aniline
CID 65166256
3-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539
(2R)-2-[2-[(S)-(4,5-dimethoxy-2-methylphenyl)sulfinyl]ethyl]oxolane
CID 99858416
2-[2-(4,5-dimethoxy-2-methylphenyl)sulfinylethyl]oxolane
CID 91651416
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
CID 81176304
3-methyl-4-(oxolan-3-ylmethylsulfinyl)aniline
CID 81191876
N-(4-amino-2-methylphenyl)-2-(oxolan-2-yl)acetamide
CID 65152082
2-[2-(2,4-dimethylphenyl)sulfinylethyl]-1,3-dioxane
CID 66472570

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline?
The IUPAC name of 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline (CID 81191890) is 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline.
What is the SMILES notation for 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline?
The canonical SMILES for 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline is Cc1cc(N)ccc1S(=O)CCCC1CCCO1.
What is the InChIKey of 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline?
The InChIKey is NFFHLJUFORWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-10-12(15)6-7-14(11)18(16)9-3-5-13-4-2-8-17-13/h6-7,10,13H,2-5,8-9,15H2,1H3.
What are the key properties of 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline?
3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline has a molecular weight of 267.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline is sourced from PubChem (CID 81191890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).