3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide

C13H18ClNO2S — CID 103773567

IUPAC3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-4-10(6-11(14)5-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeySDALIQRJHSKHJD-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.49
Rot. Bonds5

About 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide

3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide (PubChem CID 103773567) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
PubChem CID103773567
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-4-10(6-11(14)5-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeySDALIQRJHSKHJD-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 113239579
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylbenzamide
CID 103843375
4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113239570
5-chloro-2-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113245885
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
3-chloro-5-methyl-N-(2-oxopropyl)benzamide
CID 81323572
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]benzamide
CID 95977014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide (CID 103773567) is 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide is CSCC(C)(O)CNC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The InChIKey is SDALIQRJHSKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-9-4-10(6-11(14)5-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide is sourced from PubChem (CID 103773567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).