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

C12H18O2S3 — CID 10493748

IUPACS-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSC(=O)C(=C)C
InChIInChI=1S/C12H18O2S3/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyLBROROBTVMUJEB-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.39
Rot. Bonds8

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

S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (PubChem CID 10493748) has the molecular formula C12H18O2S3 and a molecular weight of 290.48 g/mol. Its IUPAC name is S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
PubChem CID10493748
Molecular FormulaC12H18O2S3
Molecular Weight290.48 g/mol
Exact Mass290.05
IUPAC NameS-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCSCCSC(=O)C(=C)C
InChIInChI=1S/C12H18O2S3/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyLBROROBTVMUJEB-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate (CID 10493748) is S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCSCCSC(=O)C(=C)C.
What is the InChIKey of S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is LBROROBTVMUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S3/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3.
What are the key properties of S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate?
S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 290.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 10493748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).