1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-morpholin-4-yl-3-phenyl-3-thiophen-2-ylpropan-1-ol

2.1.2 InChI

InChI=1S/C17H21NO2S/c19-11-8-17(16-7-4-14-21-16,15-5-2-1-3-6-15)18-9-12-20-13-10-18/h1-7,14,19H,8-13H2

2.1.3 InChI Key

KSDLQUXUZHPAGK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1C(CCO)(C2=CC=CC=C2)C3=CC=CS3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1227-99-2

2. 3-morpholin-4-yl-3-phenyl-3-thiophen-2-ylpropan-1-ol

3. Einecs 214-964-7

4. Dtxsid20924239

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁NO₂S
Molecular Weight	303.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	303.12930009 g/mol
Monoisotopic Mass	303.12930009 g/mol
Topological Polar Surface Area	60.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	316
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1227-99-2