methyl (Z)-3-methylsulfonylbut-2-enoate

C6H10O4S — CID 88826173

IUPACmethyl (Z)-3-methylsulfonylbut-2-enoate
SMILESCOC(=O)/C=C(/C)S(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-5(11(3,8)9)4-6(7)10-2/h4H,1-3H3/b5-4-
InChIKeyPNOYFOCGOOMIFJ-PLNGDYQASA-N
MW178.21 g/mol
LogP0.11
Rot. Bonds2

About methyl (Z)-3-methylsulfonylbut-2-enoate

methyl (Z)-3-methylsulfonylbut-2-enoate (PubChem CID 88826173) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is methyl (Z)-3-methylsulfonylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methylsulfonylbut-2-enoate
PubChem CID88826173
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Namemethyl (Z)-3-methylsulfonylbut-2-enoate
SMILESCOC(=O)/C=C(/C)S(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-5(11(3,8)9)4-6(7)10-2/h4H,1-3H3/b5-4-
InChIKeyPNOYFOCGOOMIFJ-PLNGDYQASA-N
XLogP0.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methylsulfonylbut-2-enoate?
The IUPAC name of methyl (Z)-3-methylsulfonylbut-2-enoate (CID 88826173) is methyl (Z)-3-methylsulfonylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-methylsulfonylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-methylsulfonylbut-2-enoate is COC(=O)/C=C(/C)S(C)(=O)=O.
What is the InChIKey of methyl (Z)-3-methylsulfonylbut-2-enoate?
The InChIKey is PNOYFOCGOOMIFJ-PLNGDYQASA-N. The full InChI is InChI=1S/C6H10O4S/c1-5(11(3,8)9)4-6(7)10-2/h4H,1-3H3/b5-4-.
What are the key properties of methyl (Z)-3-methylsulfonylbut-2-enoate?
methyl (Z)-3-methylsulfonylbut-2-enoate has a molecular weight of 178.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methylsulfonylbut-2-enoate is sourced from PubChem (CID 88826173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).