methyl 4-acetylsulfanylbut-2-enoate

C7H10O3S — CID 139621511

IUPACmethyl 4-acetylsulfanylbut-2-enoate
SMILESCOC(=O)C=CCSC(C)=O
InChIInChI=1S/C7H10O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-4H,5H2,1-2H3
InChIKeyOTVOKNOCCYHRCG-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.00
Rot. Bonds3

About methyl 4-acetylsulfanylbut-2-enoate

methyl 4-acetylsulfanylbut-2-enoate (PubChem CID 139621511) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl 4-acetylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanylbut-2-enoate
PubChem CID139621511
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namemethyl 4-acetylsulfanylbut-2-enoate
SMILESCOC(=O)C=CCSC(C)=O
InChIInChI=1S/C7H10O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-4H,5H2,1-2H3
InChIKeyOTVOKNOCCYHRCG-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
S-[(E)-3-hydroxyprop-2-enyl] ethanethioate
CID 71534895
CID 142476100
CID 142476100
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl 6-oxohept-2-enoate
CID 71404113
CID 160615105
CID 160615105
methyl (Z)-4-(2-oxopropoxy)but-2-enoate
CID 10442145
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl 8-oxonon-2-enoate
CID 587965
methyl (E)-hept-2-enoate
CID 5368087

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanylbut-2-enoate?
The IUPAC name of methyl 4-acetylsulfanylbut-2-enoate (CID 139621511) is methyl 4-acetylsulfanylbut-2-enoate.
What is the SMILES notation for methyl 4-acetylsulfanylbut-2-enoate?
The canonical SMILES for methyl 4-acetylsulfanylbut-2-enoate is COC(=O)C=CCSC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanylbut-2-enoate?
The InChIKey is OTVOKNOCCYHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 4-acetylsulfanylbut-2-enoate?
methyl 4-acetylsulfanylbut-2-enoate has a molecular weight of 174.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanylbut-2-enoate is sourced from PubChem (CID 139621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).