S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate

C13H20O2S3 — CID 18991460

IUPACS-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCSCCSC(=O)C(=C)C
InChIInChI=1S/C13H20O2S3/c1-10(2)12(14)17-7-5-6-16-8-9-18-13(15)11(3)4/h1,3,5-9H2,2,4H3
InChIKeyNJSUNVVBJOCUNQ-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.78
Rot. Bonds9

About S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate

S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate (PubChem CID 18991460) has the molecular formula C13H20O2S3 and a molecular weight of 304.50 g/mol. Its IUPAC name is S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
PubChem CID18991460
Molecular FormulaC13H20O2S3
Molecular Weight304.50 g/mol
Exact Mass304.06
IUPAC NameS-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCSCCSC(=O)C(=C)C
InChIInChI=1S/C13H20O2S3/c1-10(2)12(14)17-7-5-6-16-8-9-18-13(15)11(3)4/h1,3,5-9H2,2,4H3
InChIKeyNJSUNVVBJOCUNQ-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.78
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-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate (CID 18991460) is S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCSCCSC(=O)C(=C)C.
What is the InChIKey of S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
The InChIKey is NJSUNVVBJOCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S3/c1-10(2)12(14)17-7-5-6-16-8-9-18-13(15)11(3)4/h1,3,5-9H2,2,4H3.
What are the key properties of S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate?
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate has a molecular weight of 304.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 18991460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).