(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol

C12H19NO3S — CID 114243947

IUPAC(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
SMILESCc1cc(C)cc(CS(=O)(=O)C[C@@H](O)CN)c1
InChIInChI=1S/C12H19NO3S/c1-9-3-10(2)5-11(4-9)7-17(15,16)8-12(14)6-13/h3-5,12,14H,6-8,13H2,1-2H3/t12-/m0/s1
InChIKeyNYIFIQNDQJELJC-LBPRGKRZSA-N
MW257.36 g/mol
LogP0.54
Rot. Bonds5

About (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol

(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol (PubChem CID 114243947) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
PubChem CID114243947
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
SMILESCc1cc(C)cc(CS(=O)(=O)C[C@@H](O)CN)c1
InChIInChI=1S/C12H19NO3S/c1-9-3-10(2)5-11(4-9)7-17(15,16)8-12(14)6-13/h3-5,12,14H,6-8,13H2,1-2H3/t12-/m0/s1
InChIKeyNYIFIQNDQJELJC-LBPRGKRZSA-N
XLogP0.54
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethylphenyl)methylsulfonyl]-3-(ethylamino)propan-2-ol
CID 115477161
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
1-[(3,5-dimethylphenyl)methylsulfonyl]-3-methoxy-N-methylpropan-2-amine
CID 107508858
1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
1-[(3,5-dimethylphenyl)methylsulfonyl]-N-ethyl-3-methoxypropan-2-amine
CID 107508857
(3,5-dimethylphenyl)methanesulfonate
CID 7567768
3-[(3-amino-2-methylpropyl)sulfonylmethyl]phenol
CID 81196409
1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
CID 125137259
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol (CID 114243947) is (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol is Cc1cc(C)cc(CS(=O)(=O)C[C@@H](O)CN)c1.
What is the InChIKey of (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol?
The InChIKey is NYIFIQNDQJELJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-3-10(2)5-11(4-9)7-17(15,16)8-12(14)6-13/h3-5,12,14H,6-8,13H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol?
(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol has a molecular weight of 257.36 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol is sourced from PubChem (CID 114243947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).