3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide

C14H17NO2S — CID 112663392

IUPAC3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO2S/c1-15(8-10-18-2)14(17)13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,16H,8-10H2,1-2H3
InChIKeyJLRRZMHDESCISM-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.47
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide (PubChem CID 112663392) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
PubChem CID112663392
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCN(C)C(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C14H17NO2S/c1-15(8-10-18-2)14(17)13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,16H,8-10H2,1-2H3
InChIKeyJLRRZMHDESCISM-UHFFFAOYSA-N
XLogP1.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112660294
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
3-[(dimethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 74242906
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-carboxamide
CID 112663397
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61433728
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
3-(3-aminoprop-1-ynyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63208988
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
3-chloro-4-iodo-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747389

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide (CID 112663392) is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide is CSCCN(C)C(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is JLRRZMHDESCISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-15(8-10-18-2)14(17)13-7-3-5-12(11-13)6-4-9-16/h3,5,7,11,16H,8-10H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 263.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 112663392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).