[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate

C10H17NO3S — CID 118592374

IUPAC[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate
SMILESC=C/C=C\C(=C/CNC)COS(C)(=O)=O
InChIInChI=1S/C10H17NO3S/c1-4-5-6-10(7-8-11-2)9-14-15(3,12)13/h4-7,11H,1,8-9H2,2-3H3/b6-5-,10-7+
InChIKeyQCSPWVMIDYHJCN-ZZWPSLBBSA-N
MW231.32 g/mol
LogP0.85
Rot. Bonds7

About [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate

[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate (PubChem CID 118592374) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate.

Molecular Properties

Compound Name[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate
PubChem CID118592374
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate
SMILESC=C/C=C\C(=C/CNC)COS(C)(=O)=O
InChIInChI=1S/C10H17NO3S/c1-4-5-6-10(7-8-11-2)9-14-15(3,12)13/h4-7,11H,1,8-9H2,2-3H3/b6-5-,10-7+
InChIKeyQCSPWVMIDYHJCN-ZZWPSLBBSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate?
The IUPAC name of [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate (CID 118592374) is [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate.
What is the SMILES notation for [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate?
The canonical SMILES for [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate is C=C/C=C\C(=C/CNC)COS(C)(=O)=O.
What is the InChIKey of [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate?
The InChIKey is QCSPWVMIDYHJCN-ZZWPSLBBSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-4-5-6-10(7-8-11-2)9-14-15(3,12)13/h4-7,11H,1,8-9H2,2-3H3/b6-5-,10-7+.
What are the key properties of [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate?
[(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate has a molecular weight of 231.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2-[2-(methylamino)ethylidene]hexa-3,5-dienyl] methanesulfonate is sourced from PubChem (CID 118592374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).