(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide

C15H23NO2S — CID 95278864

IUPAC(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
SMILESCc1cccc(C[S@](=O)[C@@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-11-7-6-8-13(9-11)10-19(18)12(2)14(17)16-15(3,4)5/h6-9,12H,10H2,1-5H3,(H,16,17)/t12-,19-/m0/s1
InChIKeyPILHVPNIBOEXSL-BUXKBTBVSA-N
MW281.42 g/mol
LogP2.55
Rot. Bonds4

About (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide

(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide (PubChem CID 95278864) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
PubChem CID95278864
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
SMILESCc1cccc(C[S@](=O)[C@@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-11-7-6-8-13(9-11)10-19(18)12(2)14(17)16-15(3,4)5/h6-9,12H,10H2,1-5H3,(H,16,17)/t12-,19-/m0/s1
InChIKeyPILHVPNIBOEXSL-BUXKBTBVSA-N
XLogP2.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
(2R)-N-(2-fluorophenyl)-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95169183
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
N-tert-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132702925
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide (CID 95278864) is (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide is Cc1cccc(C[S@](=O)[C@@H](C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide?
The InChIKey is PILHVPNIBOEXSL-BUXKBTBVSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-7-6-8-13(9-11)10-19(18)12(2)14(17)16-15(3,4)5/h6-9,12H,10H2,1-5H3,(H,16,17)/t12-,19-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide?
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide has a molecular weight of 281.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide is sourced from PubChem (CID 95278864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).