(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide

C18H23BrO3S — CID 161170213

IUPAC(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)OC1(C)CC[S+](CC(=O)c2ccccc2)CC1.[Br-]
InChIInChI=1S/C18H23O3S.BrH/c1-14(2)17(20)21-18(3)9-11-22(12-10-18)13-16(19)15-7-5-4-6-8-15;/h4-8H,1,9-13H2,2-3H3;1H/q+1;/p-1
InChIKeyXNTVJVDFGRATDE-UHFFFAOYSA-M
MW399.35 g/mol
LogP0.16
Rot. Bonds5

About (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide

(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide (PubChem CID 161170213) has the molecular formula C18H23BrO3S and a molecular weight of 399.35 g/mol. Its IUPAC name is (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide.

Molecular Properties

Compound Name(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide
PubChem CID161170213
Molecular FormulaC18H23BrO3S
Molecular Weight399.35 g/mol
Exact Mass398.06
IUPAC Name(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)OC1(C)CC[S+](CC(=O)c2ccccc2)CC1.[Br-]
InChIInChI=1S/C18H23O3S.BrH/c1-14(2)17(20)21-18(3)9-11-22(12-10-18)13-16(19)15-7-5-4-6-8-15;/h4-8H,1,9-13H2,2-3H3;1H/q+1;/p-1
InChIKeyXNTVJVDFGRATDE-UHFFFAOYSA-M
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclopropyl) benzoate
CID 14416714
(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
CID 89397792
ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
CID 161480894
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162205952
(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
CID 145215472
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 23579806
1-phenyl-2-thiophen-1-ium-1-ylethanone bromide
CID 22646127

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide?
The IUPAC name of (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide (CID 161170213) is (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide.
What is the SMILES notation for (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide?
The canonical SMILES for (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide is C=C(C)C(=O)OC1(C)CC[S+](CC(=O)c2ccccc2)CC1.[Br-].
What is the InChIKey of (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide?
The InChIKey is XNTVJVDFGRATDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23O3S.BrH/c1-14(2)17(20)21-18(3)9-11-22(12-10-18)13-16(19)15-7-5-4-6-8-15;/h4-8H,1,9-13H2,2-3H3;1H/q+1;/p-1.
What are the key properties of (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide?
(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide has a molecular weight of 399.35 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide is sourced from PubChem (CID 161170213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).