(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol

C13H19NO3S — CID 116836205

IUPAC(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol
SMILESCC(C)S(=O)(=O)c1ccc(C(O)C2(N)CC2)cc1
InChIInChI=1S/C13H19NO3S/c1-9(2)18(16,17)11-5-3-10(4-6-11)12(15)13(14)7-8-13/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyHPXHRKMLBOIYFJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.39
Rot. Bonds4

About (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol

(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol (PubChem CID 116836205) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol
PubChem CID116836205
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol
SMILESCC(C)S(=O)(=O)c1ccc(C(O)C2(N)CC2)cc1
InChIInChI=1S/C13H19NO3S/c1-9(2)18(16,17)11-5-3-10(4-6-11)12(15)13(14)7-8-13/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyHPXHRKMLBOIYFJ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol?
The IUPAC name of (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol (CID 116836205) is (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol.
What is the SMILES notation for (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol?
The canonical SMILES for (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol is CC(C)S(=O)(=O)c1ccc(C(O)C2(N)CC2)cc1.
What is the InChIKey of (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol?
The InChIKey is HPXHRKMLBOIYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)18(16,17)11-5-3-10(4-6-11)12(15)13(14)7-8-13/h3-6,9,12,15H,7-8,14H2,1-2H3.
What are the key properties of (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol?
(1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol has a molecular weight of 269.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(4-propan-2-ylsulfonylphenyl)methanol is sourced from PubChem (CID 116836205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).