dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium

C17H18NOS+ — CID 15311920

IUPACdimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
SMILESC[N+](C)=C(SCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18NOS/c1-18(2)17(15-11-7-4-8-12-15)20-13-16(19)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/q+1
InChIKeyYHFBTOOPJBCFIF-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.32
Rot. Bonds4

About dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium

dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium (PubChem CID 15311920) has the molecular formula C17H18NOS+ and a molecular weight of 284.40 g/mol. Its IUPAC name is dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium.

Molecular Properties

Compound Namedimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
PubChem CID15311920
Molecular FormulaC17H18NOS+
Molecular Weight284.40 g/mol
Exact Mass284.11
IUPAC Namedimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
SMILESC[N+](C)=C(SCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18NOS/c1-18(2)17(15-11-7-4-8-12-15)20-13-16(19)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/q+1
InChIKeyYHFBTOOPJBCFIF-UHFFFAOYSA-N
XLogP3.32
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
2-ethylsulfanyl-1-phenylethanone
CID 2776060
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
CID 134924771
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
1-phenyl(111C)propan-1-one
CID 11159350
phenacyl N-ethyl-N-methylcarbamimidothioate
CID 144986301
CID 134846948
CID 134846948
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium?
The IUPAC name of dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium (CID 15311920) is dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium.
What is the SMILES notation for dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium?
The canonical SMILES for dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium is C[N+](C)=C(SCC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium?
The InChIKey is YHFBTOOPJBCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NOS/c1-18(2)17(15-11-7-4-8-12-15)20-13-16(19)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/q+1.
What are the key properties of dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium?
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium has a molecular weight of 284.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium is sourced from PubChem (CID 15311920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).