S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate

C11H16O2S2 — CID 18008347

IUPACS-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC(C)SC(=O)C(=C)C
InChIInChI=1S/C11H16O2S2/c1-7(2)10(12)14-6-9(5)15-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3
InChIKeyVAZRYMGXGSIQMN-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.05
Rot. Bonds5

About S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate

S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate (PubChem CID 18008347) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate
PubChem CID18008347
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC NameS-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC(C)SC(=O)C(=C)C
InChIInChI=1S/C11H16O2S2/c1-7(2)10(12)14-6-9(5)15-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3
InChIKeyVAZRYMGXGSIQMN-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate (CID 18008347) is S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC(C)SC(=O)C(=C)C.
What is the InChIKey of S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate?
The InChIKey is VAZRYMGXGSIQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-7(2)10(12)14-6-9(5)15-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3.
What are the key properties of S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate?
S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate has a molecular weight of 244.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 18008347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).