1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate

C14H22O4S2 — CID 23044369

IUPAC1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)SCCSC(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22O4S2/c1-9(2)13(15)17-11(5)19-7-8-20-12(6)18-14(16)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3
InChIKeyVADJPKAYYHEEDR-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.38
Rot. Bonds9

About 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate

1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 23044369) has the molecular formula C14H22O4S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID23044369
Molecular FormulaC14H22O4S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)SCCSC(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22O4S2/c1-9(2)13(15)17-11(5)19-7-8-20-12(6)18-14(16)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3
InChIKeyVADJPKAYYHEEDR-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
CID 174829829
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate (CID 23044369) is 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)SCCSC(C)OC(=O)C(=C)C.
What is the InChIKey of 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is VADJPKAYYHEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S2/c1-9(2)13(15)17-11(5)19-7-8-20-12(6)18-14(16)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3.
What are the key properties of 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate?
1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23044369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).