(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine

C13H21NOS — CID 124616995

IUPAC(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine
SMILESC[C@H](C[S@](C)=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-11(13-7-5-4-6-8-13)9-14-12(2)10-16(3)15/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12-,16+/m1/s1
InChIKeyVKCHXNLTHSPBGM-HSMVNMDESA-N
MW239.38 g/mol
LogP2.15
Rot. Bonds6

About (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine

(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine (PubChem CID 124616995) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine
PubChem CID124616995
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine
SMILESC[C@H](C[S@](C)=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-11(13-7-5-4-6-8-13)9-14-12(2)10-16(3)15/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12-,16+/m1/s1
InChIKeyVKCHXNLTHSPBGM-HSMVNMDESA-N
XLogP2.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine
CID 124616994
N-(2-methylsulfinylethyl)-2-phenylpropan-1-amine
CID 115763450
4-methoxy-4-methyl-N-(2-phenylpropyl)pentan-2-amine
CID 43147178
(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159
N-(dicyclopropylmethyl)-2-phenylpropan-1-amine
CID 43204178
N-(2-phenylpropyl)nonan-2-amine
CID 43130018
(2S)-2-(cyclodecapentaenyl)-N-methylpropan-1-amine
CID 166722722
3-methoxy-2-methyl-N-(1-methylsulfinylpropan-2-yl)propan-1-amine
CID 116501505
[(2S)-2-phenylpropyl]hydrazine
CID 76971638
N-[1-(4-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 43097751
N-(2-phenylpropyl)methanesulfonamide
CID 47121755
N-[1-(4-iodophenyl)ethyl]-2-phenylpropan-1-amine
CID 43769130

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine?
The IUPAC name of (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine (CID 124616995) is (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine.
What is the SMILES notation for (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine?
The canonical SMILES for (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine is C[C@H](C[S@](C)=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine?
The InChIKey is VKCHXNLTHSPBGM-HSMVNMDESA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(13-7-5-4-6-8-13)9-14-12(2)10-16(3)15/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12-,16+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine?
(2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-2-phenylpropan-1-amine is sourced from PubChem (CID 124616995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).