(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride

C6H8ClNO2S — CID 168898837

IUPAC(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride
SMILESC=N/C=C(\C=C/C)S(=O)(=O)Cl
InChIInChI=1S/C6H8ClNO2S/c1-3-4-6(5-8-2)11(7,9)10/h3-5H,2H2,1H3/b4-3-,6-5+
InChIKeyQPRRFUWCHUSRCV-DNVGVPOPSA-N
MW193.66 g/mol
LogP1.67
Rot. Bonds3

About (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride

(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride (PubChem CID 168898837) has the molecular formula C6H8ClNO2S and a molecular weight of 193.66 g/mol. Its IUPAC name is (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride.

Molecular Properties

Compound Name(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride
PubChem CID168898837
Molecular FormulaC6H8ClNO2S
Molecular Weight193.66 g/mol
Exact Mass193.00
IUPAC Name(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride
SMILESC=N/C=C(\C=C/C)S(=O)(=O)Cl
InChIInChI=1S/C6H8ClNO2S/c1-3-4-6(5-8-2)11(7,9)10/h3-5H,2H2,1H3/b4-3-,6-5+
InChIKeyQPRRFUWCHUSRCV-DNVGVPOPSA-N
XLogP1.67
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.66
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride?
The IUPAC name of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride (CID 168898837) is (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride.
What is the SMILES notation for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride?
The canonical SMILES for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride is C=N/C=C(\C=C/C)S(=O)(=O)Cl.
What is the InChIKey of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride?
The InChIKey is QPRRFUWCHUSRCV-DNVGVPOPSA-N. The full InChI is InChI=1S/C6H8ClNO2S/c1-3-4-6(5-8-2)11(7,9)10/h3-5H,2H2,1H3/b4-3-,6-5+.
What are the key properties of (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride?
(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride has a molecular weight of 193.66 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride is sourced from PubChem (CID 168898837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).