2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate

C14H22O6S2 — CID 102193315

IUPAC2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCC
InChIInChI=1S/C14H22O6S2/c1-4-18-12(15)5-9-21-22-10-6-13(16)19-7-8-20-14(17)11(2)3/h2,4-10H2,1,3H3
InChIKeyROKZCQGKHRZZNS-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.37
Rot. Bonds12

About 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 102193315) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID102193315
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCC
InChIInChI=1S/C14H22O6S2/c1-4-18-12(15)5-9-21-22-10-6-13(16)19-7-8-20-14(17)11(2)3/h2,4-10H2,1,3H3
InChIKeyROKZCQGKHRZZNS-UHFFFAOYSA-N
XLogP2.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[3-[3-[2-(2-iodoprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 89150663
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
ethyl 2-methylprop-2-enoate
CID 130475774
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 102193315) is 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCC.
What is the InChIKey of 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ROKZCQGKHRZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-4-18-12(15)5-9-21-22-10-6-13(16)19-7-8-20-14(17)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 2.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102193315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).