[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol

C13H19NO3S — CID 102569104

IUPAC[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
SMILESCCS(=O)(=O)C1C(c2ccccc2)C1(CN)CO
InChIInChI=1S/C13H19NO3S/c1-2-18(16,17)12-11(13(12,8-14)9-15)10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9,14H2,1H3
InChIKeyZFBNGVXDRRNQFY-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.52
Rot. Bonds5

About [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol

[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol (PubChem CID 102569104) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
PubChem CID102569104
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
SMILESCCS(=O)(=O)C1C(c2ccccc2)C1(CN)CO
InChIInChI=1S/C13H19NO3S/c1-2-18(16,17)12-11(13(12,8-14)9-15)10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9,14H2,1H3
InChIKeyZFBNGVXDRRNQFY-UHFFFAOYSA-N
XLogP0.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
CID 124748839
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858562
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858186
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451
[(1R,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124745800
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124744940
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol?
The IUPAC name of [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol (CID 102569104) is [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol.
What is the SMILES notation for [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol?
The canonical SMILES for [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol is CCS(=O)(=O)C1C(c2ccccc2)C1(CN)CO.
What is the InChIKey of [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol?
The InChIKey is ZFBNGVXDRRNQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-18(16,17)12-11(13(12,8-14)9-15)10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9,14H2,1H3.
What are the key properties of [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol?
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol has a molecular weight of 269.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol is sourced from PubChem (CID 102569104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).