1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol

2.1.2 InChI

InChI=1S/C9H15NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h4,6-7,9,11H,3,5H2,1-2H3/t9-/m0/s1

2.1.3 InChI Key

HKVIPLMMUMBSKB-VIFPVBQESA-N

2.1.4 Canonical SMILES

CN(C)CCC(C1=CSC=C1)O

2.1.5 Isomeric SMILES

CN(C)CC[C@@H](C1=CSC=C1)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1384080-56-1

2. Schembl9244730

3. Cs-0166056

4. 3-dimethylamino-1-thiophen-3-yl-propan-1-ol

5. P18944

6. 808d440

7. (1s)-3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol

8. (s)-3-(dimethylamino)-1-(thiophen-3-yl)propan-1-ol? (duloxetine Impurity Pound(c)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅NOS
Molecular Weight	185.29 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	185.08743528 g/mol
Monoisotopic Mass	185.08743528 g/mol
Topological Polar Surface Area	51.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	130
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

SCHEMBL9244730