(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide

C11H14INOS — CID 38913647

IUPAC(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C11H14INOS/c1-7-4-5-9(6-10(7)12)13-11(14)8(2)15-3/h4-6,8H,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyNIEXZRUWJIOIQO-QMMMGPOBSA-N
MW335.21 g/mol
LogP3.29
Rot. Bonds3

About (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide

(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide (PubChem CID 38913647) has the molecular formula C11H14INOS and a molecular weight of 335.21 g/mol. Its IUPAC name is (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
PubChem CID38913647
Molecular FormulaC11H14INOS
Molecular Weight335.21 g/mol
Exact Mass334.98
IUPAC Name(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C11H14INOS/c1-7-4-5-9(6-10(7)12)13-11(14)8(2)15-3/h4-6,8H,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyNIEXZRUWJIOIQO-QMMMGPOBSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
CID 38913650
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
N-(3-iodo-4-methylphenyl)-2-(methylamino)propanamide
CID 62637660
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
CID 114257384
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
CID 114257133
2-amino-N-(3-iodo-4-methylphenyl)hexanamide
CID 60853696
(2S)-N-(2-iodophenyl)-2-methylsulfanylpropanamide
CID 38886412
(2R)-2-amino-N-(3-iodo-4-methylphenyl)-3-phenylpropanamide
CID 78985668
2-amino-N-(3-iodo-4-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120783594

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide (CID 38913647) is (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide is CS[C@@H](C)C(=O)Nc1ccc(C)c(I)c1.
What is the InChIKey of (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide?
The InChIKey is NIEXZRUWJIOIQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14INOS/c1-7-4-5-9(6-10(7)12)13-11(14)8(2)15-3/h4-6,8H,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide?
(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide has a molecular weight of 335.21 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide is sourced from PubChem (CID 38913647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).