1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol

C12H25NO2S — CID 106427537

IUPAC1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
SMILESC=CCSCCNCC(O)COCCCC
InChIInChI=1S/C12H25NO2S/c1-3-5-7-15-11-12(14)10-13-6-9-16-8-4-2/h4,12-14H,2-3,5-11H2,1H3
InChIKeyUONZBFVFSHAOGM-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.67
Rot. Bonds12

About 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol

1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol (PubChem CID 106427537) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
PubChem CID106427537
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
SMILESC=CCSCCNCC(O)COCCCC
InChIInChI=1S/C12H25NO2S/c1-3-5-7-15-11-12(14)10-13-6-9-16-8-4-2/h4,12-14H,2-3,5-11H2,1H3
InChIKeyUONZBFVFSHAOGM-UHFFFAOYSA-N
XLogP1.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethoxy)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427994
2-butoxy-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427700
1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310144
1-butoxy-3-(prop-2-enylamino)propan-2-ol
CID 107262418
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol (CID 106427537) is 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol is C=CCSCCNCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The InChIKey is UONZBFVFSHAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-5-7-15-11-12(14)10-13-6-9-16-8-4-2/h4,12-14H,2-3,5-11H2,1H3.
What are the key properties of 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol has a molecular weight of 247.40 g/mol, XLogP of 1.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 106427537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).