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

C21H32O2S8 — CID 22602219

IUPACS-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C21H32O2S8/c1-3-18(22)26-10-16-12-28-20(30-16)14-24-8-6-5-7-9-25-15-21-29-13-17(31-21)11-27-19(23)4-2/h3-4,16-17,20-21H,1-2,5-15H2
InChIKeyRFQWMGGNOCORQZ-UHFFFAOYSA-N
MW573.02 g/mol
LogP6.86
Rot. Bonds16

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

S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602219) has the molecular formula C21H32O2S8 and a molecular weight of 573.02 g/mol. Its IUPAC name is S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602219
Molecular FormulaC21H32O2S8
Molecular Weight573.02 g/mol
Exact Mass572.02
IUPAC NameS-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C21H32O2S8/c1-3-18(22)26-10-16-12-28-20(30-16)14-24-8-6-5-7-9-25-15-21-29-13-17(31-21)11-27-19(23)4-2/h3-4,16-17,20-21H,1-2,5-15H2
InChIKeyRFQWMGGNOCORQZ-UHFFFAOYSA-N
XLogP6.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of 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) is S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCCCCCSCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is RFQWMGGNOCORQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S8/c1-3-18(22)26-10-16-12-28-20(30-16)14-24-8-6-5-7-9-25-15-21-29-13-17(31-21)11-27-19(23)4-2/h3-4,16-17,20-21H,1-2,5-15H2.
What are the key properties of S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 573.02 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[5-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).