2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide

C23H35NO6S4 — CID 159018116

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)OCCSSCCOC(=O)C(=C)C.C=CC(=O)CCCSSCCNC(=O)C=C
InChIInChI=1S/C12H18O4S2.C11H17NO2S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4;1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h1,3,5-8H2,2,4H3;3-4H,1-2,5-9H2,(H,12,14)
InChIKeyJTIOHXLKZJAHPW-UHFFFAOYSA-N
MW549.80 g/mol
LogP4.81
Rot. Bonds19

About 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide

2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (PubChem CID 159018116) has the molecular formula C23H35NO6S4 and a molecular weight of 549.80 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
PubChem CID159018116
Molecular FormulaC23H35NO6S4
Molecular Weight549.80 g/mol
Exact Mass549.13
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)OCCSSCCOC(=O)C(=C)C.C=CC(=O)CCCSSCCNC(=O)C=C
InChIInChI=1S/C12H18O4S2.C11H17NO2S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4;1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h1,3,5-8H2,2,4H3;3-4H,1-2,5-9H2,(H,12,14)
InChIKeyJTIOHXLKZJAHPW-UHFFFAOYSA-N
XLogP4.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.80
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 58570202
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate
CID 123561638
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-[3-[2-[2-[3-(prop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]prop-2-enamide
CID 161027118
2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
CID 143799212
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
CID 86146383
2-[3-[acetyl-[2-(prop-2-enoylamino)ethyl]amino]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 154988870
6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate
CID 161195004
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate;2-(2-prop-2-enoyloxyethylsulfanyl)ethyl prop-2-enoate
CID 158479065
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712
3-[dimethoxy-[(prop-2-enoylamino)methoxy]silyl]propyl 2-methylprop-2-enoate
CID 139788654
N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
CID 163682413

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (CID 159018116) is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is C=C(C)C(=O)OCCSSCCOC(=O)C(=C)C.C=CC(=O)CCCSSCCNC(=O)C=C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The InChIKey is JTIOHXLKZJAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2.C11H17NO2S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4;1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h1,3,5-8H2,2,4H3;3-4H,1-2,5-9H2,(H,12,14).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide has a molecular weight of 549.80 g/mol, XLogP of 4.81, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 159018116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).