prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate

C12H18O4S3 — CID 10969341

IUPACprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SCCSCCSC(=O)OCC=C
InChIInChI=1S/C12H18O4S3/c1-3-5-15-11(13)18-9-7-17-8-10-19-12(14)16-6-4-2/h3-4H,1-2,5-10H2
InChIKeySTEBSIBDCDAVEY-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.83
Rot. Bonds10

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

prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate (PubChem CID 10969341) has the molecular formula C12H18O4S3 and a molecular weight of 322.47 g/mol. Its IUPAC name is prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
PubChem CID10969341
Molecular FormulaC12H18O4S3
Molecular Weight322.47 g/mol
Exact Mass322.04
IUPAC Nameprop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SCCSCCSC(=O)OCC=C
InChIInChI=1S/C12H18O4S3/c1-3-5-15-11(13)18-9-7-17-8-10-19-12(14)16-6-4-2/h3-4H,1-2,5-10H2
InChIKeySTEBSIBDCDAVEY-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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2-[2-[2-(2-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
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Prop-2-enyl (4-prop-2-enoxycarbonylsulfanylselenolan-3-yl)sulfanylformate
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Prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
CID 59909010
Prop-2-enyl prop-2-enylsulfanylformate
CID 87499921
Prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
CID 87668011
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate
CID 87669084
2-Prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid
CID 87669085

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The IUPAC name of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate (CID 10969341) is prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate.
What is the SMILES notation for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The canonical SMILES for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate is C=CCOC(=O)SCCSCCSC(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The InChIKey is STEBSIBDCDAVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S3/c1-3-5-15-11(13)18-9-7-17-8-10-19-12(14)16-6-4-2/h3-4H,1-2,5-10H2.
What are the key properties of prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate has a molecular weight of 322.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate is sourced from PubChem (CID 10969341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).