4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol

C13H19NOS2 — CID 112663907

IUPAC4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESCSCCN(C)Cc1ccc(C#CCCO)s1
InChIInChI=1S/C13H19NOS2/c1-14(8-10-16-2)11-13-7-6-12(17-13)5-3-4-9-15/h6-7,15H,4,8-11H2,1-2H3
InChIKeyUMYUWCXDWIQCAE-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.28
Rot. Bonds6

About 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol

4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol (PubChem CID 112663907) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
PubChem CID112663907
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESCSCCN(C)Cc1ccc(C#CCCO)s1
InChIInChI=1S/C13H19NOS2/c1-14(8-10-16-2)11-13-7-6-12(17-13)5-3-4-9-15/h6-7,15H,4,8-11H2,1-2H3
InChIKeyUMYUWCXDWIQCAE-UHFFFAOYSA-N
XLogP2.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[[methyl(2-phenylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 65488783
4-[5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 81062537
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
4-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 105416374
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-carboxamide
CID 112663411
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
CID 54986815
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 115986830
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]imidazol-2-one
CID 80582021
3-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 105416381
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62929090
N-[3-(dimethylamino)propyl]-5-(4-hydroxybut-1-ynyl)-N-methylthiophene-2-carboxamide
CID 63699675

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol (CID 112663907) is 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol is CSCCN(C)Cc1ccc(C#CCCO)s1.
What is the InChIKey of 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is UMYUWCXDWIQCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-14(8-10-16-2)11-13-7-6-12(17-13)5-3-4-9-15/h6-7,15H,4,8-11H2,1-2H3.
What are the key properties of 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol?
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 269.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 112663907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).