methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate

C12H17NO5S — CID 170086720

IUPACmethyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate
SMILESC=C/C(OC)=C(CSCC(=O)OC)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-5-10(13(15)16)9(11(6-2)17-3)7-19-8-12(14)18-4/h5-6H,2,7-8H2,1,3-4H3/b10-5+,11-9+
InChIKeyBUNKVXJZEVAUIB-WTIVLTGYSA-N
MW287.34 g/mol
LogP2.16
Rot. Bonds8

About methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate

methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate (PubChem CID 170086720) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate
PubChem CID170086720
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate
SMILESC=C/C(OC)=C(CSCC(=O)OC)\C(=C/C)[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-5-10(13(15)16)9(11(6-2)17-3)7-19-8-12(14)18-4/h5-6H,2,7-8H2,1,3-4H3/b10-5+,11-9+
InChIKeyBUNKVXJZEVAUIB-WTIVLTGYSA-N
XLogP2.16
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate (CID 170086720) is methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate is C=C/C(OC)=C(CSCC(=O)OC)\C(=C/C)[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate?
The InChIKey is BUNKVXJZEVAUIB-WTIVLTGYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-5-10(13(15)16)9(11(6-2)17-3)7-19-8-12(14)18-4/h5-6H,2,7-8H2,1,3-4H3/b10-5+,11-9+.
What are the key properties of methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate?
methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate has a molecular weight of 287.34 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate is sourced from PubChem (CID 170086720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).