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

C17H24O2S8 — CID 22602178

IUPACS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C17H24O2S8/c1-3-14(18)22-5-12-7-24-16(26-12)9-20-11-21-10-17-25-8-13(27-17)6-23-15(19)4-2/h3-4,12-13,16-17H,1-2,5-11H2
InChIKeyWBDJFIFVKIPMKC-UHFFFAOYSA-N
MW516.91 g/mol
LogP5.65
Rot. Bonds12

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

S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602178) has the molecular formula C17H24O2S8 and a molecular weight of 516.91 g/mol. Its IUPAC name is S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602178
Molecular FormulaC17H24O2S8
Molecular Weight516.91 g/mol
Exact Mass515.95
IUPAC NameS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C17H24O2S8/c1-3-14(18)22-5-12-7-24-16(26-12)9-20-11-21-10-17-25-8-13(27-17)6-23-15(19)4-2/h3-4,12-13,16-17H,1-2,5-11H2
InChIKeyWBDJFIFVKIPMKC-UHFFFAOYSA-N
XLogP5.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602178) is S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is WBDJFIFVKIPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S8/c1-3-14(18)22-5-12-7-24-16(26-12)9-20-11-21-10-17-25-8-13(27-17)6-23-15(19)4-2/h3-4,12-13,16-17H,1-2,5-11H2.
What are the key properties of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 516.91 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).