2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol

C20H33NO2S — CID 18373136

IUPAC2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
SMILESCCCCCCCCCCC#Cc1csc(C(OC)C(N)CO)c1
InChIInChI=1S/C20H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-19(24-16-17)20(23-2)18(21)15-22/h14,16,18,20,22H,3-11,15,21H2,1-2H3
InChIKeyNHTODYLVQYYVBY-UHFFFAOYSA-N
MW351.56 g/mol
LogP4.64
Rot. Bonds12

About 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol

2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol (PubChem CID 18373136) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
PubChem CID18373136
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
SMILESCCCCCCCCCCC#Cc1csc(C(OC)C(N)CO)c1
InChIInChI=1S/C20H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-19(24-16-17)20(23-2)18(21)15-22/h14,16,18,20,22H,3-11,15,21H2,1-2H3
InChIKeyNHTODYLVQYYVBY-UHFFFAOYSA-N
XLogP4.64
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 18373063
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid
CID 70161967
3-dec-1-ynylthiophene
CID 67462067
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
2-aminodec-4-yn-1-ol
CID 170893246
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
tridec-1-ynylbenzene
CID 19991064
non-3-yne-1,2-diol
CID 72760493

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol?
The IUPAC name of 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol (CID 18373136) is 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol.
What is the SMILES notation for 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol?
The canonical SMILES for 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol is CCCCCCCCCCC#Cc1csc(C(OC)C(N)CO)c1.
What is the InChIKey of 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol?
The InChIKey is NHTODYLVQYYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-19(24-16-17)20(23-2)18(21)15-22/h14,16,18,20,22H,3-11,15,21H2,1-2H3.
What are the key properties of 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol?
2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol has a molecular weight of 351.56 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol is sourced from PubChem (CID 18373136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).