ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate

C12H20O4S2 — CID 87484627

IUPACethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSC(=O)C(=C)C.OCCO
InChIInChI=1S/C10H14O2S2.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;3-1-2-4/h1,3,5-6H2,2,4H3;3-4H,1-2H2
InChIKeyIZLVGVISDFDEIJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.63
Rot. Bonds6

About ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate

ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate (PubChem CID 87484627) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound Nameethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
PubChem CID87484627
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Nameethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSC(=O)C(=C)C.OCCO
InChIInChI=1S/C10H14O2S2.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;3-1-2-4/h1,3,5-6H2,2,4H3;3-4H,1-2H2
InChIKeyIZLVGVISDFDEIJ-UHFFFAOYSA-N
XLogP1.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
S-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2-methylprop-2-enethioate
CID 59511005
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
CID 118002499
S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
CID 23563954
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
CID 175327355
S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate
CID 139977363
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate
CID 59892558
tetrakis(ethane-1,2-diol);2-methylprop-1-ene
CID 173101980

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The IUPAC name of ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate (CID 87484627) is ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSC(=O)C(=C)C.OCCO.
What is the InChIKey of ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate?
The InChIKey is IZLVGVISDFDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;3-1-2-4/h1,3,5-6H2,2,4H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate?
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate has a molecular weight of 292.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 87484627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).