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

C19H28O2S8 — CID 22602279

IUPACS-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C=C)S2)S1
InChIInChI=1S/C19H28O2S8/c1-5-16(20)26-12(3)14-7-24-18(28-14)9-22-11-23-10-19-25-8-15(29-19)13(4)27-17(21)6-2/h5-6,12-15,18-19H,1-2,7-11H2,3-4H3
InChIKeyADEHWALEHBGNEE-UHFFFAOYSA-N
MW544.97 g/mol
LogP6.43
Rot. Bonds12

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

S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (PubChem CID 22602279) has the molecular formula C19H28O2S8 and a molecular weight of 544.97 g/mol. Its IUPAC name is S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
PubChem CID22602279
Molecular FormulaC19H28O2S8
Molecular Weight544.97 g/mol
Exact Mass543.99
IUPAC NameS-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C=C)S2)S1
InChIInChI=1S/C19H28O2S8/c1-5-16(20)26-12(3)14-7-24-18(28-14)9-22-11-23-10-19-25-8-15(29-19)13(4)27-17(21)6-2/h5-6,12-15,18-19H,1-2,7-11H2,3-4H3
InChIKeyADEHWALEHBGNEE-UHFFFAOYSA-N
XLogP6.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 56.43
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The IUPAC name of S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (CID 22602279) is S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.
What is the SMILES notation for S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The canonical SMILES for S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is C=CC(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C=C)S2)S1.
What is the InChIKey of S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The InChIKey is ADEHWALEHBGNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S8/c1-5-16(20)26-12(3)14-7-24-18(28-14)9-22-11-23-10-19-25-8-15(29-19)13(4)27-17(21)6-2/h5-6,12-15,18-19H,1-2,7-11H2,3-4H3.
What are the key properties of S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate has a molecular weight of 544.97 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-[[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is sourced from PubChem (CID 22602279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).