[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene

C17H17NO4S — CID 10382031

IUPAC[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene
SMILESCOCO[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-21-13-22-16(14-8-4-2-5-9-14)12-17(18(19)20)23-15-10-6-3-7-11-15/h2-12,16H,13H2,1H3/b17-12-/t16-/m1/s1
InChIKeyPZRAFONVUBFGGR-WISAJEAXSA-N
MW331.39 g/mol
LogP4.26
Rot. Bonds8

About [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene

[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene (PubChem CID 10382031) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene.

Molecular Properties

Compound Name[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene
PubChem CID10382031
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene
SMILESCOCO[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-21-13-22-16(14-8-4-2-5-9-14)12-17(18(19)20)23-15-10-6-3-7-11-15/h2-12,16H,13H2,1H3/b17-12-/t16-/m1/s1
InChIKeyPZRAFONVUBFGGR-WISAJEAXSA-N
XLogP4.26
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene?
The IUPAC name of [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene (CID 10382031) is [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene.
What is the SMILES notation for [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene?
The canonical SMILES for [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene is COCO[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene?
The InChIKey is PZRAFONVUBFGGR-WISAJEAXSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-21-13-22-16(14-8-4-2-5-9-14)12-17(18(19)20)23-15-10-6-3-7-11-15/h2-12,16H,13H2,1H3/b17-12-/t16-/m1/s1.
What are the key properties of [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene?
[(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene has a molecular weight of 331.39 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-1-(methoxymethoxy)-3-nitro-3-phenylsulfanylprop-2-enyl]benzene is sourced from PubChem (CID 10382031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).