[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol

C10H13NOS — CID 10910439

IUPAC[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol
SMILESCSc1ccc([C@@H]2N[C@@H]2CO)cc1
InChIInChI=1S/C10H13NOS/c1-13-8-4-2-7(3-5-8)10-9(6-12)11-10/h2-5,9-12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyUSBWTWQJFFAXER-ZJUUUORDSA-N
MW195.29 g/mol
LogP1.41
Rot. Bonds3

About [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol

[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol (PubChem CID 10910439) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol
PubChem CID10910439
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol
SMILESCSc1ccc([C@@H]2N[C@@H]2CO)cc1
InChIInChI=1S/C10H13NOS/c1-13-8-4-2-7(3-5-8)10-9(6-12)11-10/h2-5,9-12H,6H2,1H3/t9-,10+/m1/s1
InChIKeyUSBWTWQJFFAXER-ZJUUUORDSA-N
XLogP1.41
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol (CID 10910439) is [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol is CSc1ccc([C@@H]2N[C@@H]2CO)cc1.
What is the InChIKey of [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol?
The InChIKey is USBWTWQJFFAXER-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H13NOS/c1-13-8-4-2-7(3-5-8)10-9(6-12)11-10/h2-5,9-12H,6H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol?
[(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol has a molecular weight of 195.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-methylsulfanylphenyl)aziridin-2-yl]methanol is sourced from PubChem (CID 10910439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).