S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

C16H26O2S5 — CID 14495949

IUPACS-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSCCSCCSC(=O)C(=C)C
InChIInChI=1S/C16H26O2S5/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyVYVMOPCPRAGYEY-UHFFFAOYSA-N
MW410.72 g/mol
LogP4.86
Rot. Bonds14

About S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 14495949) has the molecular formula C16H26O2S5 and a molecular weight of 410.72 g/mol. Its IUPAC name is S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
PubChem CID14495949
Molecular FormulaC16H26O2S5
Molecular Weight410.72 g/mol
Exact Mass410.05
IUPAC NameS-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSCCSCCSC(=O)C(=C)C
InChIInChI=1S/C16H26O2S5/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyVYVMOPCPRAGYEY-UHFFFAOYSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 54.86
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-Propenethioic acid, 2-methyl-, S1,S1'-(thiodi-2,1-ethanediyl) ester
CID 10493748
2-Propenethioic acid, 2-methyl-, S1,S1'-(8-methyl-7-oxo-3,6,10,13-tetrathiapentadecane-1,15-diyl) ester
CID 73555471
S,S'-Ethane-1,2-diyl bis(2-methylprop-2-enethioate)
CID 10561465
S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethyl] 2-methylprop-2-enethioate
CID 10778738
S-butyl 2-methylprop-2-enethioate
CID 10931713
Methacryloylthiohexane
CID 11084579
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 14495948
S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate
CID 14876306
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-(2-methylsulfanylethyl) 2-methylprop-2-enethioate
CID 17776949
S-[1-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 17798662
S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate
CID 18008347

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (CID 14495949) is S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSCCSCCSCCSC(=O)C(=C)C.
What is the InChIKey of S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is VYVMOPCPRAGYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S5/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3.
What are the key properties of S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 410.72 g/mol, XLogP of 4.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 14495949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).