(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide

C13H19NO2S — CID 97306982

IUPAC(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1ccccc1C[S@](C)=O
InChIInChI=1S/C13H19NO2S/c1-4-10(2)13(15)14-12-8-6-5-7-11(12)9-17(3)16/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-,17-/m0/s1
InChIKeyIQWNJDCZWKDOOX-BTDLBPIBSA-N
MW253.37 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide

(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide (PubChem CID 97306982) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
PubChem CID97306982
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1ccccc1C[S@](C)=O
InChIInChI=1S/C13H19NO2S/c1-4-10(2)13(15)14-12-8-6-5-7-11(12)9-17(3)16/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-,17-/m0/s1
InChIKeyIQWNJDCZWKDOOX-BTDLBPIBSA-N
XLogP2.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
CID 114304941
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-methyl-N-[2-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507938
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
N-(2-ethylphenyl)-2-[methyl(2-methylsulfinylethyl)amino]propanamide
CID 3039539
1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea
CID 119034707
2-iodo-3-methyl-N-[2-(methylsulfinylmethyl)phenyl]benzamide
CID 75477996
3-methyl-N-[2-(methylsulfinylmethyl)phenyl]thiophene-2-carboxamide
CID 86815311
1-[2-(methylsulfinylmethyl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 75507329
N-[2-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328530
(2-acetamidophenyl)methanesulfinic acid
CID 135349764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide?
The IUPAC name of (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide (CID 97306982) is (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide is CC[C@H](C)C(=O)Nc1ccccc1C[S@](C)=O.
What is the InChIKey of (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide?
The InChIKey is IQWNJDCZWKDOOX-BTDLBPIBSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-10(2)13(15)14-12-8-6-5-7-11(12)9-17(3)16/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-,17-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide?
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide has a molecular weight of 253.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide is sourced from PubChem (CID 97306982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).