1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol

C12H27NO3S — CID 107263105

IUPAC1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol
SMILESCCCCOCC(O)CNCCC(C)S(C)=O
InChIInChI=1S/C12H27NO3S/c1-4-5-8-16-10-12(14)9-13-7-6-11(2)17(3)15/h11-14H,4-10H2,1-3H3
InChIKeyPHBXIOAUMCOMPJ-UHFFFAOYSA-N
MW265.42 g/mol
LogP0.91
Rot. Bonds11

About 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol

1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol (PubChem CID 107263105) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol
PubChem CID107263105
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol
SMILESCCCCOCC(O)CNCCC(C)S(C)=O
InChIInChI=1S/C12H27NO3S/c1-4-5-8-16-10-12(14)9-13-7-6-11(2)17(3)15/h11-14H,4-10H2,1-3H3
InChIKeyPHBXIOAUMCOMPJ-UHFFFAOYSA-N
XLogP0.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol 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

4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
4-[(2-hydroxy-3-octoxypropyl)amino]-1-methoxybutan-2-ol
CID 106246427
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
3-[(3-butoxy-2-hydroxypropyl)amino]propanamide
CID 107262577
N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
CID 107266523
1-(2-hydroxyethylamino)-3-(8-methylheptadecoxy)propan-2-ol
CID 101143561

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol (CID 107263105) is 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol is CCCCOCC(O)CNCCC(C)S(C)=O.
What is the InChIKey of 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol?
The InChIKey is PHBXIOAUMCOMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-4-5-8-16-10-12(14)9-13-7-6-11(2)17(3)15/h11-14H,4-10H2,1-3H3.
What are the key properties of 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol?
1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol has a molecular weight of 265.42 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(3-methylsulfinylbutylamino)propan-2-ol is sourced from PubChem (CID 107263105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).