2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol

C21H35NO2S — CID 18373063

IUPAC2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1csc(C(O)C(CO)N(C)C)c1
InChIInChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-18-15-20(25-17-18)21(24)19(16-23)22(2)3/h15,17,19,21,23-24H,4-12,16H2,1-3H3
InChIKeyDRXXPEOOUWYLIE-UHFFFAOYSA-N
MW365.58 g/mol
LogP4.59
Rot. Bonds12

About 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol

2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol (PubChem CID 18373063) has the molecular formula C21H35NO2S and a molecular weight of 365.58 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
PubChem CID18373063
Molecular FormulaC21H35NO2S
Molecular Weight365.58 g/mol
Exact Mass365.24
IUPAC Name2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1csc(C(O)C(CO)N(C)C)c1
InChIInChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-18-15-20(25-17-18)21(24)19(16-23)22(2)3/h15,17,19,21,23-24H,4-12,16H2,1-3H3
InChIKeyDRXXPEOOUWYLIE-UHFFFAOYSA-N
XLogP4.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 54.59
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-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
CID 18373136
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
non-3-yne-1,2-diol
CID 72760493
2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid
CID 70161967
3-dec-1-ynylthiophene
CID 67462067
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
tridec-1-ynylbenzene
CID 19991064
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The IUPAC name of 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol (CID 18373063) is 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol.
What is the SMILES notation for 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The canonical SMILES for 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol is CCCCCCCCCCC#Cc1csc(C(O)C(CO)N(C)C)c1.
What is the InChIKey of 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The InChIKey is DRXXPEOOUWYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-18-15-20(25-17-18)21(24)19(16-23)22(2)3/h15,17,19,21,23-24H,4-12,16H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol has a molecular weight of 365.58 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol is sourced from PubChem (CID 18373063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).