(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate

C8H14NO2S- — CID 156575899

IUPAC(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate
SMILESC=C(/C=C\C(CC)NC)S(=O)[O-]
InChIInChI=1S/C8H15NO2S/c1-4-8(9-3)6-5-7(2)12(10)11/h5-6,8-9H,2,4H2,1,3H3,(H,10,11)/p-1/b6-5-
InChIKeyKMLTXHIXSLGXGT-WAYWQWQTSA-M
MW188.27 g/mol
LogP0.93
Rot. Bonds5

About (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate

(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate (PubChem CID 156575899) has the molecular formula C8H14NO2S- and a molecular weight of 188.27 g/mol. Its IUPAC name is (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate.

Molecular Properties

Compound Name(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate
PubChem CID156575899
Molecular FormulaC8H14NO2S-
Molecular Weight188.27 g/mol
Exact Mass188.08
IUPAC Name(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate
SMILESC=C(/C=C\C(CC)NC)S(=O)[O-]
InChIInChI=1S/C8H15NO2S/c1-4-8(9-3)6-5-7(2)12(10)11/h5-6,8-9H,2,4H2,1,3H3,(H,10,11)/p-1/b6-5-
InChIKeyKMLTXHIXSLGXGT-WAYWQWQTSA-M
XLogP0.93
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate?
The IUPAC name of (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate (CID 156575899) is (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate.
What is the SMILES notation for (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate?
The canonical SMILES for (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate is C=C(/C=C\C(CC)NC)S(=O)[O-].
What is the InChIKey of (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate?
The InChIKey is KMLTXHIXSLGXGT-WAYWQWQTSA-M. The full InChI is InChI=1S/C8H15NO2S/c1-4-8(9-3)6-5-7(2)12(10)11/h5-6,8-9H,2,4H2,1,3H3,(H,10,11)/p-1/b6-5-.
What are the key properties of (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate?
(3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate has a molecular weight of 188.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(methylamino)hepta-1,3-diene-2-sulfinate is sourced from PubChem (CID 156575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).