(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde

C13H15NO2S — CID 166496998

IUPAC(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde
SMILESCc1ccc([S@@](=O)N2C(C3CC3)[C@@H]2C=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9-2-6-11(7-3-9)17(16)14-12(8-15)13(14)10-4-5-10/h2-3,6-8,10,12-13H,4-5H2,1H3/t12-,13?,14?,17+/m0/s1
InChIKeyDSTVRUFXSCSTFS-VBRUCIBASA-N
MW249.33 g/mol
LogP1.68
Rot. Bonds4

About (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde

(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde (PubChem CID 166496998) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde
PubChem CID166496998
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde
SMILESCc1ccc([S@@](=O)N2C(C3CC3)[C@@H]2C=O)cc1
InChIInChI=1S/C13H15NO2S/c1-9-2-6-11(7-3-9)17(16)14-12(8-15)13(14)10-4-5-10/h2-3,6-8,10,12-13H,4-5H2,1H3/t12-,13?,14?,17+/m0/s1
InChIKeyDSTVRUFXSCSTFS-VBRUCIBASA-N
XLogP1.68
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde?
The IUPAC name of (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde (CID 166496998) is (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde.
What is the SMILES notation for (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde?
The canonical SMILES for (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde is Cc1ccc([S@@](=O)N2C(C3CC3)[C@@H]2C=O)cc1.
What is the InChIKey of (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde?
The InChIKey is DSTVRUFXSCSTFS-VBRUCIBASA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9-2-6-11(7-3-9)17(16)14-12(8-15)13(14)10-4-5-10/h2-3,6-8,10,12-13H,4-5H2,1H3/t12-,13?,14?,17+/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde?
(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde has a molecular weight of 249.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde is sourced from PubChem (CID 166496998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).