3-(3-phenoxypropylsulfinyl)butan-1-amine

C13H21NO2S — CID 81195865

IUPAC3-(3-phenoxypropylsulfinyl)butan-1-amine
SMILESCC(CCN)S(=O)CCCOc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-12(8-9-14)17(15)11-5-10-16-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyCZRUMIPTWQJRJH-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.94
Rot. Bonds8

About 3-(3-phenoxypropylsulfinyl)butan-1-amine

3-(3-phenoxypropylsulfinyl)butan-1-amine (PubChem CID 81195865) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(3-phenoxypropylsulfinyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-phenoxypropylsulfinyl)butan-1-amine
PubChem CID81195865
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(3-phenoxypropylsulfinyl)butan-1-amine
SMILESCC(CCN)S(=O)CCCOc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-12(8-9-14)17(15)11-5-10-16-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3
InChIKeyCZRUMIPTWQJRJH-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.94
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

3-[2-(4-bromophenoxy)ethylsulfinyl]butan-1-amine
CID 81193693
2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
CID 123116273
3-(benzenesulfinyl)butan-1-amine
CID 81328702
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
[4-(2-butan-2-ylsulfinylethoxy)phenyl]methanamine
CID 81328321
2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
3-(4-phenoxybutoxy)propan-1-amine
CID 82352658
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
3-(1-phenoxypropan-2-yloxy)propan-1-amine
CID 117067435

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropylsulfinyl)butan-1-amine?
The IUPAC name of 3-(3-phenoxypropylsulfinyl)butan-1-amine (CID 81195865) is 3-(3-phenoxypropylsulfinyl)butan-1-amine.
What is the SMILES notation for 3-(3-phenoxypropylsulfinyl)butan-1-amine?
The canonical SMILES for 3-(3-phenoxypropylsulfinyl)butan-1-amine is CC(CCN)S(=O)CCCOc1ccccc1.
What is the InChIKey of 3-(3-phenoxypropylsulfinyl)butan-1-amine?
The InChIKey is CZRUMIPTWQJRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-12(8-9-14)17(15)11-5-10-16-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11,14H2,1H3.
What are the key properties of 3-(3-phenoxypropylsulfinyl)butan-1-amine?
3-(3-phenoxypropylsulfinyl)butan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylsulfinyl)butan-1-amine is sourced from PubChem (CID 81195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).