N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide

C13H15NO2S — CID 60804215

IUPACN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C13H15NO2S/c1-17-10-13(16)14-12-7-5-11(6-8-12)4-2-3-9-15/h5-8,15H,3,9-10H2,1H3,(H,14,16)
InChIKeyCVIGQTXXZZKBQG-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.72
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide

N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide (PubChem CID 60804215) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
PubChem CID60804215
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C13H15NO2S/c1-17-10-13(16)14-12-7-5-11(6-8-12)4-2-3-9-15/h5-8,15H,3,9-10H2,1H3,(H,14,16)
InChIKeyCVIGQTXXZZKBQG-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 102821240
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
2-cyclopentyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60805116
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209883
[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
CID 22678091
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
4-ethyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65207857
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181295
N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
CID 170465249

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide (CID 60804215) is N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc(C#CCCO)cc1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide?
The InChIKey is CVIGQTXXZZKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-17-10-13(16)14-12-7-5-11(6-8-12)4-2-3-9-15/h5-8,15H,3,9-10H2,1H3,(H,14,16).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide?
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide has a molecular weight of 249.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 60804215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).