methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium

C12H14NO4S+ — CID 142226645

IUPACmethoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium
SMILESCOC(=O)CS/C(=C\[N+](=O)OC)c1ccccc1
InChIInChI=1S/C12H14NO4S/c1-16-12(14)9-18-11(8-13(15)17-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/q+1/b11-8-
InChIKeyWWCCBAHDUFPYQD-FLIBITNWSA-N
MW268.31 g/mol
LogP2.23
Rot. Bonds6

About methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium

methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium (PubChem CID 142226645) has the molecular formula C12H14NO4S+ and a molecular weight of 268.31 g/mol. Its IUPAC name is methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium.

Molecular Properties

Compound Namemethoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium
PubChem CID142226645
Molecular FormulaC12H14NO4S+
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Namemethoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium
SMILESCOC(=O)CS/C(=C\[N+](=O)OC)c1ccccc1
InChIInChI=1S/C12H14NO4S/c1-16-12(14)9-18-11(8-13(15)17-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/q+1/b11-8-
InChIKeyWWCCBAHDUFPYQD-FLIBITNWSA-N
XLogP2.23
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(2-methylphenyl)sulfanylacetate
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methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
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methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
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ethane;methoxymethane;methyl benzoate
CID 90999424
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methyl 3-benzoylbut-3-enoate
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methyl 3-benzamido-3-oxopropanoate
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methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354

Frequently Asked Questions

What is the IUPAC name of methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium?
The IUPAC name of methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium (CID 142226645) is methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium.
What is the SMILES notation for methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium?
The canonical SMILES for methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium is COC(=O)CS/C(=C\[N+](=O)OC)c1ccccc1.
What is the InChIKey of methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium?
The InChIKey is WWCCBAHDUFPYQD-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14NO4S/c1-16-12(14)9-18-11(8-13(15)17-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/q+1/b11-8-.
What are the key properties of methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium?
methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium has a molecular weight of 268.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(Z)-2-(2-methoxy-2-oxoethyl)sulfanyl-2-phenylethenyl]-oxoazanium is sourced from PubChem (CID 142226645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).