dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate

C12H14NO4S+ — CID 175434424

IUPACdimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
SMILESCOC(=O)/C(S)=C(\C(=O)OC)[n+]1ccccc1C
InChIInChI=1S/C12H13NO4S/c1-8-6-4-5-7-13(8)9(11(14)16-2)10(18)12(15)17-3/h4-7H,1-3H3/p+1
InChIKeyAEAOQVHFALEQBA-UHFFFAOYSA-O
MW268.31 g/mol
LogP0.73
Rot. Bonds3

About dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate

dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate (PubChem CID 175434424) has the molecular formula C12H14NO4S+ and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
PubChem CID175434424
Molecular FormulaC12H14NO4S+
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Namedimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
SMILESCOC(=O)/C(S)=C(\C(=O)OC)[n+]1ccccc1C
InChIInChI=1S/C12H13NO4S/c1-8-6-4-5-7-13(8)9(11(14)16-2)10(18)12(15)17-3/h4-7H,1-3H3/p+1
InChIKeyAEAOQVHFALEQBA-UHFFFAOYSA-O
XLogP0.73
TPSA56.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate (CID 175434424) is dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate is COC(=O)/C(S)=C(\C(=O)OC)[n+]1ccccc1C.
What is the InChIKey of dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate?
The InChIKey is AEAOQVHFALEQBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO4S/c1-8-6-4-5-7-13(8)9(11(14)16-2)10(18)12(15)17-3/h4-7H,1-3H3/p+1.
What are the key properties of dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate?
dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate is sourced from PubChem (CID 175434424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).