disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate

C10H16O3S2 — CID 174917305

IUPACdisulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.CCSS
InChIInChI=1S/C8H10O3.C2H6S2/c1-5(2)7(9)11-8(10)6(3)4;1-2-4-3/h1,3H2,2,4H3;3H,2H2,1H3
InChIKeyQGRHOUWBWYEHPY-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.79
Rot. Bonds3

About disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate

disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 174917305) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedisulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
PubChem CID174917305
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Namedisulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.CCSS
InChIInChI=1S/C8H10O3.C2H6S2/c1-5(2)7(9)11-8(10)6(3)4;1-2-4-3/h1,3H2,2,4H3;3H,2H2,1H3
InChIKeyQGRHOUWBWYEHPY-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
2-methylprop-2-enoyl butanoate
CID 19018301
2-(2-hydroxyethoxy)ethanol;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174279431
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
CID 174829829
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
2-methylprop-2-enoyl butanoate;zirconium
CID 87105460
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857

Frequently Asked Questions

What is the IUPAC name of disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 174917305) is disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.CCSS.
What is the InChIKey of disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is QGRHOUWBWYEHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C2H6S2/c1-5(2)7(9)11-8(10)6(3)4;1-2-4-3/h1,3H2,2,4H3;3H,2H2,1H3.
What are the key properties of disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate?
disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 174917305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).