2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide

C13H19NO2S — CID 94800532

IUPAC2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@](=O)Cc1ccccc1C
InChIInChI=1S/C13H19NO2S/c1-3-8-14-13(15)10-17(16)9-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,14,15)/t17-/m1/s1
InChIKeyMXOVWVWFKKAPGP-QGZVFWFLSA-N
MW253.37 g/mol
LogP1.77
Rot. Bonds6

About 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide

2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide (PubChem CID 94800532) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
PubChem CID94800532
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@](=O)Cc1ccccc1C
InChIInChI=1S/C13H19NO2S/c1-3-8-14-13(15)10-17(16)9-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,14,15)/t17-/m1/s1
InChIKeyMXOVWVWFKKAPGP-QGZVFWFLSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
CID 47022755
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
2-(naphthalen-1-ylmethylsulfinyl)-N-propylacetamide
CID 47024696
2-[(S)-2-hydroxyethylsulfinyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 97238910
2-[2-(2-methylphenyl)ethylamino]-N-propylacetamide
CID 112722399
2-(2-methylphenyl)-N-[2-(propylamino)ethyl]acetamide
CID 62658241
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
CID 107511627
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
methyl-[(2-methylphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8791084
N-[2-(ethylamino)ethyl]-2-(2-methylphenyl)acetamide
CID 62658588
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide?
The IUPAC name of 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide (CID 94800532) is 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide.
What is the SMILES notation for 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide?
The canonical SMILES for 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide is CCCNC(=O)C[S@](=O)Cc1ccccc1C.
What is the InChIKey of 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide?
The InChIKey is MXOVWVWFKKAPGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-8-14-13(15)10-17(16)9-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,14,15)/t17-/m1/s1.
What are the key properties of 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide?
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide has a molecular weight of 253.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide is sourced from PubChem (CID 94800532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).