S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate

C10H14O2S3 — CID 14746769

IUPACS-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCSCSC(=O)C(=C)C
InChIInChI=1S/C10H14O2S3/c1-7(2)9(11)14-5-13-6-15-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChIKeyIVWKNLUUHMTEPL-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.31
Rot. Bonds6

About S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate

S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate (PubChem CID 14746769) has the molecular formula C10H14O2S3 and a molecular weight of 262.42 g/mol. Its IUPAC name is S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate
PubChem CID14746769
Molecular FormulaC10H14O2S3
Molecular Weight262.42 g/mol
Exact Mass262.02
IUPAC NameS-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCSCSC(=O)C(=C)C
InChIInChI=1S/C10H14O2S3/c1-7(2)9(11)14-5-13-6-15-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChIKeyIVWKNLUUHMTEPL-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate?
The IUPAC name of S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate (CID 14746769) is S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate.
What is the SMILES notation for S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate?
The canonical SMILES for S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate is C=C(C)C(=O)SCSCSC(=O)C(=C)C.
What is the InChIKey of S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate?
The InChIKey is IVWKNLUUHMTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S3/c1-7(2)9(11)14-5-13-6-15-10(12)8(3)4/h1,3,5-6H2,2,4H3.
What are the key properties of S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate?
S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate has a molecular weight of 262.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate is sourced from PubChem (CID 14746769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).