dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide

C10H18BrNS — CID 71381287

IUPACdimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide
SMILESC=CCCC(SCC=C)=[N+](C)C.[Br-]
InChIInChI=1S/C10H18NS.BrH/c1-5-7-8-10(11(3)4)12-9-6-2;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyAVVYDSSWQPSMRC-UHFFFAOYSA-M
MW264.23 g/mol
LogP-0.45
Rot. Bonds5

About dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide

dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide (PubChem CID 71381287) has the molecular formula C10H18BrNS and a molecular weight of 264.23 g/mol. Its IUPAC name is dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide.

Molecular Properties

Compound Namedimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide
PubChem CID71381287
Molecular FormulaC10H18BrNS
Molecular Weight264.23 g/mol
Exact Mass263.03
IUPAC Namedimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide
SMILESC=CCCC(SCC=C)=[N+](C)C.[Br-]
InChIInChI=1S/C10H18NS.BrH/c1-5-7-8-10(11(3)4)12-9-6-2;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyAVVYDSSWQPSMRC-UHFFFAOYSA-M
XLogP-0.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide?
The IUPAC name of dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide (CID 71381287) is dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide.
What is the SMILES notation for dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide?
The canonical SMILES for dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide is C=CCCC(SCC=C)=[N+](C)C.[Br-].
What is the InChIKey of dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide?
The InChIKey is AVVYDSSWQPSMRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18NS.BrH/c1-5-7-8-10(11(3)4)12-9-6-2;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide?
dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide has a molecular weight of 264.23 g/mol, XLogP of -0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(1-prop-2-enylsulfanylpent-4-enylidene)azanium bromide is sourced from PubChem (CID 71381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).