4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine

C12H25NO2S — CID 104668694

IUPAC4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine
SMILESCC(CCS(C)=O)NCCCC1CCCO1
InChIInChI=1S/C12H25NO2S/c1-11(7-10-16(2)14)13-8-3-5-12-6-4-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyGHWFSXLQOQXZLB-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.69
Rot. Bonds8

About 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine

4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine (PubChem CID 104668694) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine
PubChem CID104668694
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine
SMILESCC(CCS(C)=O)NCCCC1CCCO1
InChIInChI=1S/C12H25NO2S/c1-11(7-10-16(2)14)13-8-3-5-12-6-4-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyGHWFSXLQOQXZLB-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfinylethyl)-3-(oxolan-2-yl)propan-1-amine
CID 104668632
(2R)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 104868334
6-methyl-N-[2-(oxolan-2-yl)ethyl]heptan-2-amine
CID 65163408
N-[3-(oxolan-2-yl)propyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 65163462
1-cyclopropyl-N-[3-(oxan-2-yl)propyl]propan-2-amine
CID 104629286
N-(dicyclopropylmethyl)-3-(oxolan-2-yl)propan-1-amine
CID 65163624
5-(oxolan-2-yl)-N-propan-2-ylpentan-1-amine
CID 65166491
1-methoxy-N-[3-(oxan-2-yl)propyl]propan-2-amine
CID 104626329
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
CID 65162090
N-[(1R)-1-cyclohexylethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81385044
4-cyclopentyl-N-(3-methylsulfinylpropyl)butan-2-amine
CID 115721085
1-N-(2-methoxyethyl)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 113407671

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine (CID 104668694) is 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine is CC(CCS(C)=O)NCCCC1CCCO1.
What is the InChIKey of 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine?
The InChIKey is GHWFSXLQOQXZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-11(7-10-16(2)14)13-8-3-5-12-6-4-9-15-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine?
4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine has a molecular weight of 247.40 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine is sourced from PubChem (CID 104668694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).