O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate

C17H24O3S4 — CID 142333138

IUPACO-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCC(COC(=S)C(=C)C)OC(=S)C(=C)C
InChIInChI=1S/C17H24O3S4/c1-11(2)15(18)24-8-7-23-10-14(20-17(22)13(5)6)9-19-16(21)12(3)4/h14H,1,3,5,7-10H2,2,4,6H3
InChIKeyWSSUDAMXLBWMBC-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.76
Rot. Bonds11

About O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate

O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate (PubChem CID 142333138) has the molecular formula C17H24O3S4 and a molecular weight of 404.64 g/mol. Its IUPAC name is O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
PubChem CID142333138
Molecular FormulaC17H24O3S4
Molecular Weight404.64 g/mol
Exact Mass404.06
IUPAC NameO-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCC(COC(=S)C(=C)C)OC(=S)C(=C)C
InChIInChI=1S/C17H24O3S4/c1-11(2)15(18)24-8-7-23-10-14(20-17(22)13(5)6)9-19-16(21)12(3)4/h14H,1,3,5,7-10H2,2,4,6H3
InChIKeyWSSUDAMXLBWMBC-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
CID 23563954
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
O-[2-(2-methylsulfanylethylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 139715938
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
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
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264

Frequently Asked Questions

What is the IUPAC name of O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The IUPAC name of O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate (CID 142333138) is O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate.
What is the SMILES notation for O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The canonical SMILES for O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSCC(COC(=S)C(=C)C)OC(=S)C(=C)C.
What is the InChIKey of O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The InChIKey is WSSUDAMXLBWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S4/c1-11(2)15(18)24-8-7-23-10-14(20-17(22)13(5)6)9-19-16(21)12(3)4/h14H,1,3,5,7-10H2,2,4,6H3.
What are the key properties of O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate has a molecular weight of 404.64 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-methylprop-2-enethioyloxy)-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 142333138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).