S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

C17H20O2S6 — CID 141049357

IUPACS-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C17H20O2S6/c1-5-14(18)20-8-12-10(3)22-16(24-12)7-17-23-11(4)13(25-17)9-21-15(19)6-2/h5-6,16-17H,1-2,7-9H2,3-4H3
InChIKeyFVRUOZYPNJGPOW-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.34
Rot. Bonds8

About S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049357) has the molecular formula C17H20O2S6 and a molecular weight of 448.75 g/mol. Its IUPAC name is S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
PubChem CID141049357
Molecular FormulaC17H20O2S6
Molecular Weight448.75 g/mol
Exact Mass447.98
IUPAC NameS-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C17H20O2S6/c1-5-14(18)20-8-12-10(3)22-16(24-12)7-17-23-11(4)13(25-17)9-21-15(19)6-2/h5-6,16-17H,1-2,7-9H2,3-4H3
InChIKeyFVRUOZYPNJGPOW-UHFFFAOYSA-N
XLogP6.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate with MolForge

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Related Compounds

S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 11452617
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768425
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propylsulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768426
S-[1-methylsulfanyl-3-(3-methylsulfanyl-2-prop-2-enoylsulfanylpropyl)sulfanylpropan-2-yl] prop-2-enethioate
CID 20768434
S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
CID 20768441
2,4-Bis(acryloylthiomethyl)-1,3-dithiolan
CID 22601925
S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22601981
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602013
S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
CID 22602040
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602071
S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
CID 22602129
Bis[4-(acryloylthiomethyl)-1,3-dithiolan-2-ylmethylthio]methane
CID 22602178

Frequently Asked Questions

What is the IUPAC name of S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049357) is S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=C(C)SC(CC2SC(C)=C(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The InChIKey is FVRUOZYPNJGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S6/c1-5-14(18)20-8-12-10(3)22-16(24-12)7-17-23-11(4)13(25-17)9-21-15(19)6-2/h5-6,16-17H,1-2,7-9H2,3-4H3.
What are the key properties of S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 448.75 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-methyl-2-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).