(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate

C9H16NO2S- — CID 126637281

IUPAC(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate
SMILESC=CCC(/C=C\CCNC)S(=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-3-6-9(13(11)12)7-4-5-8-10-2/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,11,12)/p-1/b7-4-
InChIKeyCJGVCUZJYNUZNX-DAXSKMNVSA-M
MW202.30 g/mol
LogP0.98
Rot. Bonds7

About (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate

(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate (PubChem CID 126637281) has the molecular formula C9H16NO2S- and a molecular weight of 202.30 g/mol. Its IUPAC name is (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate.

Molecular Properties

Compound Name(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate
PubChem CID126637281
Molecular FormulaC9H16NO2S-
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate
SMILESC=CCC(/C=C\CCNC)S(=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-3-6-9(13(11)12)7-4-5-8-10-2/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,11,12)/p-1/b7-4-
InChIKeyCJGVCUZJYNUZNX-DAXSKMNVSA-M
XLogP0.98
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate?
The IUPAC name of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate (CID 126637281) is (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate.
What is the SMILES notation for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate?
The canonical SMILES for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate is C=CCC(/C=C\CCNC)S(=O)[O-].
What is the InChIKey of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate?
The InChIKey is CJGVCUZJYNUZNX-DAXSKMNVSA-M. The full InChI is InChI=1S/C9H17NO2S/c1-3-6-9(13(11)12)7-4-5-8-10-2/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,11,12)/p-1/b7-4-.
What are the key properties of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate?
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate has a molecular weight of 202.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate is sourced from PubChem (CID 126637281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).