[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite

C6H7BrClNS — CID 166684447

IUPAC[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite
SMILESC=N/C(C)=C\C(Br)=C/SCl
InChIInChI=1S/C6H7BrClNS/c1-5(9-2)3-6(7)4-10-8/h3-4H,2H2,1H3/b5-3-,6-4+
InChIKeyPJDANYUIBANFKZ-CIIODKQPSA-N
MW240.55 g/mol
LogP3.71
Rot. Bonds3

About [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite

[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite (PubChem CID 166684447) has the molecular formula C6H7BrClNS and a molecular weight of 240.55 g/mol. Its IUPAC name is [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite.

Molecular Properties

Compound Name[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite
PubChem CID166684447
Molecular FormulaC6H7BrClNS
Molecular Weight240.55 g/mol
Exact Mass238.92
IUPAC Name[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite
SMILESC=N/C(C)=C\C(Br)=C/SCl
InChIInChI=1S/C6H7BrClNS/c1-5(9-2)3-6(7)4-10-8/h3-4H,2H2,1H3/b5-3-,6-4+
InChIKeyPJDANYUIBANFKZ-CIIODKQPSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dien-3-amine
CID 142112533
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
N-[(E)-but-2-en-2-yl]methanimine;ethane
CID 145473397
N-[(2Z,4Z)-4-ethylhexa-2,4-dien-2-yl]methanimine
CID 143591444
N-[(2Z,4E)-5-methoxy-4-methylhexa-2,4-dien-2-yl]methanimine
CID 166874510
ethane;(Z)-2-(methylideneamino)prop-1-en-1-amine
CID 142804445
(1E,3Z)-1-chloro-4-(methylideneamino)penta-1,3-dien-1-amine
CID 89064716
N-[(E)-pent-2-en-2-yl]methanimine
CID 154559491
(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
CID 134400268
N-[(1E,3Z)-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
CID 154931880
CID 174135156
CID 174135156
N-[(Z)-1-[amino(methyl)amino]prop-1-en-2-yl]methanimine
CID 90369842

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite?
The IUPAC name of [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite (CID 166684447) is [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite.
What is the SMILES notation for [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite?
The canonical SMILES for [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite is C=N/C(C)=C\C(Br)=C/SCl.
What is the InChIKey of [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite?
The InChIKey is PJDANYUIBANFKZ-CIIODKQPSA-N. The full InChI is InChI=1S/C6H7BrClNS/c1-5(9-2)3-6(7)4-10-8/h3-4H,2H2,1H3/b5-3-,6-4+.
What are the key properties of [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite?
[(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite has a molecular weight of 240.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-2-bromo-4-(methylideneamino)penta-1,3-dienyl] thiohypochlorite is sourced from PubChem (CID 166684447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).