methyl 2-(1,1-dioxothian-4-ylidene)acetate

C8H12O4S — CID 79025898

IUPACmethyl 2-(1,1-dioxothian-4-ylidene)acetate
SMILESCOC(=O)C=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c1-12-8(9)6-7-2-4-13(10,11)5-3-7/h6H,2-5H2,1H3
InChIKeyLKDWKMYUOSJLAY-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.29
Rot. Bonds1

About methyl 2-(1,1-dioxothian-4-ylidene)acetate

methyl 2-(1,1-dioxothian-4-ylidene)acetate (PubChem CID 79025898) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-ylidene)acetate
PubChem CID79025898
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl 2-(1,1-dioxothian-4-ylidene)acetate
SMILESCOC(=O)C=C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c1-12-8(9)6-7-2-4-13(10,11)5-3-7/h6H,2-5H2,1H3
InChIKeyLKDWKMYUOSJLAY-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.29
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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Related Compounds

methyl 2-(1-acetylpiperidin-4-ylidene)acetate
CID 130490640
methyl (2E)-2-(azepan-4-ylidene)acetate
CID 83846133
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
methyl (2E)-2-(2-methylpiperidin-4-ylidene)acetate
CID 177162204
methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate
CID 13460372
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
2-(1,1-dioxothian-4-ylidene)-N-methylethanamine
CID 115017923
methyl 2-(3-cyanocyclobutylidene)acetate
CID 155321008
methyl (2Z)-2-(3-propan-2-ylcyclohexylidene)acetate
CID 107449473
methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
CID 174776582
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate
CID 103239273

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-ylidene)acetate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-ylidene)acetate (CID 79025898) is methyl 2-(1,1-dioxothian-4-ylidene)acetate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-ylidene)acetate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-ylidene)acetate is COC(=O)C=C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-ylidene)acetate?
The InChIKey is LKDWKMYUOSJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-12-8(9)6-7-2-4-13(10,11)5-3-7/h6H,2-5H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-ylidene)acetate?
methyl 2-(1,1-dioxothian-4-ylidene)acetate has a molecular weight of 204.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-ylidene)acetate is sourced from PubChem (CID 79025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).