2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate

C20H26O4S2 — CID 21014732

IUPAC2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSCc1ccc(CSCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C20H26O4S2/c1-15(2)19(21)23-9-11-25-13-17-5-7-18(8-6-17)14-26-12-10-24-20(22)16(3)4/h5-8H,1,3,9-14H2,2,4H3
InChIKeyOJRFWSBEXBWPTJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.39
Rot. Bonds12

About 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate

2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 21014732) has the molecular formula C20H26O4S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID21014732
Molecular FormulaC20H26O4S2
Molecular Weight394.56 g/mol
Exact Mass394.13
IUPAC Name2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSCc1ccc(CSCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C20H26O4S2/c1-15(2)19(21)23-9-11-25-13-17-5-7-18(8-6-17)14-26-12-10-24-20(22)16(3)4/h5-8H,1,3,9-14H2,2,4H3
InChIKeyOJRFWSBEXBWPTJ-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate (CID 21014732) is 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSCc1ccc(CSCCOC(=O)C(=C)C)cc1.
What is the InChIKey of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is OJRFWSBEXBWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S2/c1-15(2)19(21)23-9-11-25-13-17-5-7-18(8-6-17)14-26-12-10-24-20(22)16(3)4/h5-8H,1,3,9-14H2,2,4H3.
What are the key properties of 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate?
2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 394.56 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 21014732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).