(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid

C8H15NO2S — CID 126636948

IUPAC(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid
SMILESC/C=C(\C=C/CS(=O)O)CNC
InChIInChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/b5-4-,8-3+
InChIKeyCRURAFFABZEQEH-UEQFWHKLSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds5

About (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid

(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid (PubChem CID 126636948) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid.

Molecular Properties

Compound Name(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid
PubChem CID126636948
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid
SMILESC/C=C(\C=C/CS(=O)O)CNC
InChIInChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/b5-4-,8-3+
InChIKeyCRURAFFABZEQEH-UEQFWHKLSA-N
XLogP0.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinate
CID 126636947
(3Z,5E)-N-methyl-5-(methylaminomethyl)hepta-1,3,5-triene-2-sulfonamide
CID 134550002
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027
ethane;(Z,2Z)-N-methyl-2-(1-methylsulfonylprop-2-enylidene)hex-3-en-1-amine
CID 143346666
ethane;(2Z)-N-methyl-3-methylsulfinyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 143601971
(3Z,5Z)-4-methyl-7-(methylamino)hepta-3,5-dien-1-yne-1-sulfonic acid
CID 146724875
4-[1-(Methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
CID 163568709
5-Methyl-7-(methylamino)cyclohepta-1,3,5-triene-1-sulfonic acid
CID 163906773
(1S)-3-(methylaminomethyl)cyclohexa-2,4-diene-1-sulfinic acid
CID 167016656
[(7Z)-2-[(dimethylamino)methyl]cycloocta-1,3,7-trien-1-yl]methanesulfinic acid
CID 173690604
5-Methyl-1,2-dihydropyridine-2-sulfonic acid
CID 5246588
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
CID 126637282

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid?
The IUPAC name of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid (CID 126636948) is (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid.
What is the SMILES notation for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid?
The canonical SMILES for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid is C/C=C(\C=C/CS(=O)O)CNC.
What is the InChIKey of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid?
The InChIKey is CRURAFFABZEQEH-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-8(7-9-2)5-4-6-12(10)11/h3-5,9H,6-7H2,1-2H3,(H,10,11)/b5-4-,8-3+.
What are the key properties of (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid?
(2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(methylaminomethyl)hexa-2,4-diene-1-sulfinic acid is sourced from PubChem (CID 126636948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).