prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate

C13H18O5S4 — CID 87669084

IUPACprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SCCSC(=O)SCCSC(=O)OCC=C
InChIInChI=1S/C13H18O5S4/c1-3-5-17-11(14)19-7-9-21-13(16)22-10-8-20-12(15)18-6-4-2/h3-4H,1-2,5-10H2
InChIKeyDJMADTGKKMBKNQ-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.68
Rot. Bonds10

About prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate

prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate (PubChem CID 87669084) has the molecular formula C13H18O5S4 and a molecular weight of 382.55 g/mol. Its IUPAC name is prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate
PubChem CID87669084
Molecular FormulaC13H18O5S4
Molecular Weight382.55 g/mol
Exact Mass382.00
IUPAC Nameprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SCCSC(=O)SCCSC(=O)OCC=C
InChIInChI=1S/C13H18O5S4/c1-3-5-17-11(14)19-7-9-21-13(16)22-10-8-20-12(15)18-6-4-2/h3-4H,1-2,5-10H2
InChIKeyDJMADTGKKMBKNQ-UHFFFAOYSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
CID 10969341
Prop-2-enyl ethylsulfanylcarbothioylsulfanylformate
CID 20252473
Prop-2-enyl prop-2-enylsulfanylformate
CID 87499921
Prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
CID 87668011
2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid
CID 87669086
Prop-2-enyl 2-[2-[2-(2-oxo-2-prop-2-enoxyethyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
CID 88164903
Prop-2-enyl 2-sulfanylethylsulfanylformate
CID 89274909
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbothioyloxy)ethylsulfanylformate
CID 91195344

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate?
The IUPAC name of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate (CID 87669084) is prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate.
What is the SMILES notation for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate?
The canonical SMILES for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate is C=CCOC(=O)SCCSC(=O)SCCSC(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate?
The InChIKey is DJMADTGKKMBKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S4/c1-3-5-17-11(14)19-7-9-21-13(16)22-10-8-20-12(15)18-6-4-2/h3-4H,1-2,5-10H2.
What are the key properties of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate?
prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate has a molecular weight of 382.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate is sourced from PubChem (CID 87669084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).