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

C19H24O2S6 — CID 141049390

IUPACS-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CCCC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O2S6/c1-5-16(20)22-10-14-12(3)24-18(26-14)8-7-9-19-25-13(4)15(27-19)11-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3
InChIKeyBPFDSVACTOBTIC-UHFFFAOYSA-N
MW476.80 g/mol
LogP7.12
Rot. Bonds10

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

S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049390) has the molecular formula C19H24O2S6 and a molecular weight of 476.80 g/mol. Its IUPAC name is S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
PubChem CID141049390
Molecular FormulaC19H24O2S6
Molecular Weight476.80 g/mol
Exact Mass476.01
IUPAC NameS-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=C(C)SC(CCCC2SC(C)=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O2S6/c1-5-16(20)22-10-14-12(3)24-18(26-14)8-7-9-19-25-13(4)15(27-19)11-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3
InChIKeyBPFDSVACTOBTIC-UHFFFAOYSA-N
XLogP7.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 57.12
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-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-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-[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
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
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602181
S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602216
S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602219

Frequently Asked Questions

What is the IUPAC name of S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049390) is S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=C(C)SC(CCCC2SC(C)=C(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The InChIKey is BPFDSVACTOBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S6/c1-5-16(20)22-10-14-12(3)24-18(26-14)8-7-9-19-25-13(4)15(27-19)11-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3.
What are the key properties of S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 476.80 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-methyl-2-[3-[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).