prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate

C12H18O4S3 — CID 87668011

IUPACprop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SC(C)SC(C)SC(=O)OCC=C
InChIInChI=1S/C12H18O4S3/c1-5-7-15-11(13)18-9(3)17-10(4)19-12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyWMALSMZMRRZZNK-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.52
Rot. Bonds8

About prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate

prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate (PubChem CID 87668011) has the molecular formula C12H18O4S3 and a molecular weight of 322.47 g/mol. Its IUPAC name is prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate.

Molecular Properties

Compound Nameprop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
PubChem CID87668011
Molecular FormulaC12H18O4S3
Molecular Weight322.47 g/mol
Exact Mass322.04
IUPAC Nameprop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
SMILESC=CCOC(=O)SC(C)SC(C)SC(=O)OCC=C
InChIInChI=1S/C12H18O4S3/c1-5-7-15-11(13)18-9(3)17-10(4)19-12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyWMALSMZMRRZZNK-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2-(1-oxo-1-prop-2-enoxypropan-2-yl)sulfanylpropanoate
CID 22129436
1-[1-(1-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethyl prop-2-enoate
CID 22620933
2-[1-[1-(2-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 23044366
2-[1-(2-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethyl prop-2-enoate
CID 53718101
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbonylsulfanyl)ethylsulfanylformate
CID 87669084
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-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbothioyloxy)ethylsulfanylformate
CID 91195344
Prop-2-enyl ethylsulfanylformate
CID 117791541
[2-Propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
CID 139834242

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The IUPAC name of prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate (CID 87668011) is prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate.
What is the SMILES notation for prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The canonical SMILES for prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate is C=CCOC(=O)SC(C)SC(C)SC(=O)OCC=C.
What is the InChIKey of prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
The InChIKey is WMALSMZMRRZZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S3/c1-5-7-15-11(13)18-9(3)17-10(4)19-12(14)16-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate?
prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate has a molecular weight of 322.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(1-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate is sourced from PubChem (CID 87668011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).