S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate

C22H30O4S7 — CID 87738038

IUPACS-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
SMILESC=CC(=O)SCCSC(=C)C(=O)SCCCSCCCSC(=O)C(=C)SCCSC(=O)C=C
InChIInChI=1S/C22H30O4S7/c1-5-19(23)30-15-13-28-17(3)21(25)32-11-7-9-27-10-8-12-33-22(26)18(4)29-14-16-31-20(24)6-2/h5-6H,1-4,7-16H2
InChIKeyDCGJTCYKTXUZRZ-UHFFFAOYSA-N
MW582.95 g/mol
LogP6.40
Rot. Bonds20

About S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate

S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate (PubChem CID 87738038) has the molecular formula C22H30O4S7 and a molecular weight of 582.95 g/mol. Its IUPAC name is S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate.

Molecular Properties

Compound NameS-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
PubChem CID87738038
Molecular FormulaC22H30O4S7
Molecular Weight582.95 g/mol
Exact Mass582.02
IUPAC NameS-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
SMILESC=CC(=O)SCCSC(=C)C(=O)SCCCSCCCSC(=O)C(=C)SCCSC(=O)C=C
InChIInChI=1S/C22H30O4S7/c1-5-19(23)30-15-13-28-17(3)21(25)32-11-7-9-27-10-8-12-33-22(26)18(4)29-14-16-31-20(24)6-2/h5-6H,1-4,7-16H2
InChIKeyDCGJTCYKTXUZRZ-UHFFFAOYSA-N
XLogP6.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate?
The IUPAC name of S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate (CID 87738038) is S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate.
What is the SMILES notation for S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate?
The canonical SMILES for S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate is C=CC(=O)SCCSC(=C)C(=O)SCCCSCCCSC(=O)C(=C)SCCSC(=O)C=C.
What is the InChIKey of S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate?
The InChIKey is DCGJTCYKTXUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S7/c1-5-19(23)30-15-13-28-17(3)21(25)32-11-7-9-27-10-8-12-33-22(26)18(4)29-14-16-31-20(24)6-2/h5-6H,1-4,7-16H2.
What are the key properties of S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate?
S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate has a molecular weight of 582.95 g/mol, XLogP of 6.40, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate is sourced from PubChem (CID 87738038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).