S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate

C24H38O4S9 — CID 170271417

IUPACS-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
SMILESC=CC(=O)SCCSCCSCCC(=O)SCCSCCSC(=O)CCSCCSCCSC(=O)C=C
InChIInChI=1S/C24H38O4S9/c1-3-21(25)34-17-13-31-11-9-29-7-5-23(27)36-19-15-33-16-20-37-24(28)6-8-30-10-12-32-14-18-35-22(26)4-2/h3-4H,1-2,5-20H2
InChIKeyWIWDORQMDWZQHG-UHFFFAOYSA-N
MW679.17 g/mol
LogP6.84
Rot. Bonds26

About S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate

S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate (PubChem CID 170271417) has the molecular formula C24H38O4S9 and a molecular weight of 679.17 g/mol. Its IUPAC name is S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
PubChem CID170271417
Molecular FormulaC24H38O4S9
Molecular Weight679.17 g/mol
Exact Mass678.03
IUPAC NameS-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
SMILESC=CC(=O)SCCSCCSCCC(=O)SCCSCCSC(=O)CCSCCSCCSC(=O)C=C
InChIInChI=1S/C24H38O4S9/c1-3-21(25)34-17-13-31-11-9-29-7-5-23(27)36-19-15-33-16-20-37-24(28)6-8-30-10-12-32-14-18-35-22(26)4-2/h3-4H,1-2,5-20H2
InChIKeyWIWDORQMDWZQHG-UHFFFAOYSA-N
XLogP6.84
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate with MolForge

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Related Compounds

S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197
S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
CID 87738038
S-(3,3-difluoropropyl) prop-2-enethioate
CID 89332464
S-hexyl prop-2-enethioate
CID 57039086
S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate
CID 139677966
2-amino-3-prop-2-enoylsulfanylpropanoic acid
CID 135281345
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 59488235
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
CID 20727664
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
CID 22670176

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The IUPAC name of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate (CID 170271417) is S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate is C=CC(=O)SCCSCCSCCC(=O)SCCSCCSC(=O)CCSCCSCCSC(=O)C=C.
What is the InChIKey of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
The InChIKey is WIWDORQMDWZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S9/c1-3-21(25)34-17-13-31-11-9-29-7-5-23(27)36-19-15-33-16-20-37-24(28)6-8-30-10-12-32-14-18-35-22(26)4-2/h3-4H,1-2,5-20H2.
What are the key properties of S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate?
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate has a molecular weight of 679.17 g/mol, XLogP of 6.84, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate is sourced from PubChem (CID 170271417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).