(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid

C6H11NO4S — CID 87326707

IUPAC(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H11NO4S/c1-7(2)4-5(6(8)9)12(3,10)11/h4H,1-3H3,(H,8,9)/b5-4-
InChIKeyOVZMHWPYWIOEHG-PLNGDYQASA-N
MW193.22 g/mol
LogP-0.48
Rot. Bonds3

About (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid

(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid (PubChem CID 87326707) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid
PubChem CID87326707
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H11NO4S/c1-7(2)4-5(6(8)9)12(3,10)11/h4H,1-3H3,(H,8,9)/b5-4-
InChIKeyOVZMHWPYWIOEHG-PLNGDYQASA-N
XLogP-0.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one
CID 173391244
2-(dimethylaminomethylidene)-3-methylbutanoic acid
CID 54256817
ethyl 3-(dimethylamino)-2-(dimethylsulfamoyl)prop-2-enoate
CID 123281990
silver;(Z)-2-sulfobut-2-enoic acid
CID 54611580
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040
(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1483456
2-(dimethylaminomethylidene)pent-4-enoic acid
CID 87527389
2-[methyl(2-methylsulfonylethyl)amino]acetic acid
CID 60915939
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
CID 66877152
methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 171152170
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid?
The IUPAC name of (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid (CID 87326707) is (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid is CN(C)/C=C(/C(=O)O)S(C)(=O)=O.
What is the InChIKey of (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid?
The InChIKey is OVZMHWPYWIOEHG-PLNGDYQASA-N. The full InChI is InChI=1S/C6H11NO4S/c1-7(2)4-5(6(8)9)12(3,10)11/h4H,1-3H3,(H,8,9)/b5-4-.
What are the key properties of (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid?
(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enoic acid is sourced from PubChem (CID 87326707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).