3-nitro-1-(4-propan-2-ylsulfanylphenoxy)butan-2-ol

Systemtic Name: 3-nitro-1-(4-propan-2-ylsulfanylphenoxy)butan-2-ol Openeye Name: 1-(4-isopropylsulfanylphenoxy)-3-nitro-butan-2-ol CAS Name: 3-nitro-1-[4-(propan-2-ylthio)phenoxy]-2-butanol IUPAC Name: 3-nitro-1-(4-propan-2-ylsulfanylphenoxy)butan-2-ol Traditional Name: 1-[4-(isopropylthio)phenoxy]-3-nitro-butan-2-ol Formula: C13H19NO4S MolecularWeight: 285.35926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC1=CC=C(C=C1)OCC(C(C)[N+](=O)[O-])O

Isomeric SMILES

CC(C)SC1=CC=C(C=C1)OCC(C(C)[N+](=O)[O-])O

InChI

InChI=1S/C13H19NO4S/c1-9(2)19-12-6-4-11(5-7-12)18-8-13(15)10(3)14(16)17/h4-7,9-10,13,15H,8H2,1-3H3