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

C26H34O2S8 — CID 22602288

IUPACS-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)C1CSC(C(SC)c2ccc(C(SC)C3SCC(C(C)SC(=O)C=C)S3)cc2)S1
InChIInChI=1S/C26H34O2S8/c1-7-21(27)33-15(3)19-13-31-25(35-19)23(29-5)17-9-11-18(12-10-17)24(30-6)26-32-14-20(36-26)16(4)34-22(28)8-2/h7-12,15-16,19-20,23-26H,1-2,13-14H2,3-6H3
InChIKeyZSPDIBIRLIAHQC-UHFFFAOYSA-N
MW635.09 g/mol
LogP8.51
Rot. Bonds12

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

S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (PubChem CID 22602288) has the molecular formula C26H34O2S8 and a molecular weight of 635.09 g/mol. Its IUPAC name is S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
PubChem CID22602288
Molecular FormulaC26H34O2S8
Molecular Weight635.09 g/mol
Exact Mass634.03
IUPAC NameS-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SC(C)C1CSC(C(SC)c2ccc(C(SC)C3SCC(C(C)SC(=O)C=C)S3)cc2)S1
InChIInChI=1S/C26H34O2S8/c1-7-21(27)33-15(3)19-13-31-25(35-19)23(29-5)17-9-11-18(12-10-17)24(30-6)26-32-14-20(36-26)16(4)34-22(28)8-2/h7-12,15-16,19-20,23-26H,1-2,13-14H2,3-6H3
InChIKeyZSPDIBIRLIAHQC-UHFFFAOYSA-N
XLogP8.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The IUPAC name of S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (CID 22602288) is S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.
What is the SMILES notation for S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The canonical SMILES for S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is C=CC(=O)SC(C)C1CSC(C(SC)c2ccc(C(SC)C3SCC(C(C)SC(=O)C=C)S3)cc2)S1.
What is the InChIKey of S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The InChIKey is ZSPDIBIRLIAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S8/c1-7-21(27)33-15(3)19-13-31-25(35-19)23(29-5)17-9-11-18(12-10-17)24(30-6)26-32-14-20(36-26)16(4)34-22(28)8-2/h7-12,15-16,19-20,23-26H,1-2,13-14H2,3-6H3.
What are the key properties of S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate has a molecular weight of 635.09 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-[methylsulfanyl-[4-[methylsulfanyl-[4-(1-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]methyl]phenyl]methyl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is sourced from PubChem (CID 22602288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).