dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium

C12H16NS+ — CID 102388926

IUPACdimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
SMILESC/C=C(\C=[N+](C)C)Sc1ccccc1
InChIInChI=1S/C12H16NS/c1-4-11(10-13(2)3)14-12-8-6-5-7-9-12/h4-10H,1-3H3/q+1/b11-4+
InChIKeyAYBNYPQTILPYCQ-NYYWCZLTSA-N
MW206.33 g/mol
LogP3.03
Rot. Bonds3

About dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium

dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium (PubChem CID 102388926) has the molecular formula C12H16NS+ and a molecular weight of 206.33 g/mol. Its IUPAC name is dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
PubChem CID102388926
Molecular FormulaC12H16NS+
Molecular Weight206.33 g/mol
Exact Mass206.10
IUPAC Namedimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
SMILESC/C=C(\C=[N+](C)C)Sc1ccccc1
InChIInChI=1S/C12H16NS/c1-4-11(10-13(2)3)14-12-8-6-5-7-9-12/h4-10H,1-3H3/q+1/b11-4+
InChIKeyAYBNYPQTILPYCQ-NYYWCZLTSA-N
XLogP3.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-2-phenylsulfanylbut-2-enylidene]azanium?
The IUPAC name of dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium (CID 102388926) is dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium.
What is the SMILES notation for dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium?
The canonical SMILES for dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium is C/C=C(\C=[N+](C)C)Sc1ccccc1.
What is the InChIKey of dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium?
The InChIKey is AYBNYPQTILPYCQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H16NS/c1-4-11(10-13(2)3)14-12-8-6-5-7-9-12/h4-10H,1-3H3/q+1/b11-4+.
What are the key properties of dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium?
dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium has a molecular weight of 206.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium is sourced from PubChem (CID 102388926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).