methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate

C8H12O4S — CID 177435929

IUPACmethyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C(SC)=C(\C)OC(C)=O
InChIInChI=1S/C8H12O4S/c1-5(12-6(2)9)7(13-4)8(10)11-3/h1-4H3/b7-5-
InChIKeyUHJOKPZHQHGQEY-ALCCZGGFSA-N
MW204.25 g/mol
LogP1.32
Rot. Bonds3

About methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate

methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate (PubChem CID 177435929) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate
PubChem CID177435929
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate
SMILESCOC(=O)/C(SC)=C(\C)OC(C)=O
InChIInChI=1S/C8H12O4S/c1-5(12-6(2)9)7(13-4)8(10)11-3/h1-4H3/b7-5-
InChIKeyUHJOKPZHQHGQEY-ALCCZGGFSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate (CID 177435929) is methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate is COC(=O)/C(SC)=C(\C)OC(C)=O.
What is the InChIKey of methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate?
The InChIKey is UHJOKPZHQHGQEY-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H12O4S/c1-5(12-6(2)9)7(13-4)8(10)11-3/h1-4H3/b7-5-.
What are the key properties of methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate?
methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate has a molecular weight of 204.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyloxy-2-methylsulfanylbut-2-enoate is sourced from PubChem (CID 177435929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).