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

C9H17NO2S — CID 126637282

IUPAC(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
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)/b7-4-
InChIKeyCJGVCUZJYNUZNX-DAXSKMNVSA-N
MW203.31 g/mol
LogP1.32
Rot. Bonds7

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

(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid (PubChem CID 126637282) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid.

Molecular Properties

Compound Name(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
PubChem CID126637282
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
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)/b7-4-
InChIKeyCJGVCUZJYNUZNX-DAXSKMNVSA-N
XLogP1.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

N-arachidonyl taurine
CID 140358912
(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
CID 143236213
2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
CID 143236214
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinate
CID 126637281
4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid
CID 163545476
(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
CID 167016656
5-(Methylamino)pent-3-ene-1-sulfonic acid
CID 173064275
2-(Icosa-5,8,11,14-tetraenylamino)ethanesulfonic acid
CID 173366498
7-methylsulfonyl-N-propylhept-3-en-1-amine
CID 79589807
7-ethylsulfonyl-N-methylhept-3-en-1-amine
CID 79590805
N-ethyl-7-ethylsulfonylhept-3-en-1-amine
CID 79590821
7-ethylsulfonyl-N-propylhept-3-en-1-amine
CID 79591067

Frequently Asked Questions

What is the IUPAC name of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid?
The IUPAC name of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid (CID 126637282) is (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid.
What is the SMILES notation for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid?
The canonical SMILES for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid is C=CCC(/C=C\CCNC)S(=O)O.
What is the InChIKey of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid?
The InChIKey is CJGVCUZJYNUZNX-DAXSKMNVSA-N. 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)/b7-4-.
What are the key properties of (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid?
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid has a molecular weight of 203.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid is sourced from PubChem (CID 126637282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).