[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol

C13H19NO3S — CID 124748170

IUPAC[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
SMILESCCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1
InChIInChI=1S/C13H19NO3S/c1-3-9-4-6-10(7-5-9)11-12(18(2,16)17)13(11,14)8-15/h4-7,11-12,15H,3,8,14H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyWGRIMUKRCFFNPB-AGIUHOORSA-N
MW269.37 g/mol
LogP0.45
Rot. Bonds4

About [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol

[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol (PubChem CID 124748170) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
PubChem CID124748170
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
SMILESCCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1
InChIInChI=1S/C13H19NO3S/c1-3-9-4-6-10(7-5-9)11-12(18(2,16)17)13(11,14)8-15/h4-7,11-12,15H,3,8,14H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyWGRIMUKRCFFNPB-AGIUHOORSA-N
XLogP0.45
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol?
The IUPAC name of [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol (CID 124748170) is [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol.
What is the SMILES notation for [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol?
The canonical SMILES for [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol is CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1.
What is the InChIKey of [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol?
The InChIKey is WGRIMUKRCFFNPB-AGIUHOORSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-9-4-6-10(7-5-9)11-12(18(2,16)17)13(11,14)8-15/h4-7,11-12,15H,3,8,14H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol?
[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol has a molecular weight of 269.37 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol is sourced from PubChem (CID 124748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).