ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate

C12H16O3S3 — CID 59096091

IUPACethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate
SMILESC=COC(=O)SCC1CCC(CSC(=O)C=C)S1
InChIInChI=1S/C12H16O3S3/c1-3-11(13)16-7-9-5-6-10(18-9)8-17-12(14)15-4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyXFUJSADTXDBMFS-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.71
Rot. Bonds6

About ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate

ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate (PubChem CID 59096091) has the molecular formula C12H16O3S3 and a molecular weight of 304.46 g/mol. Its IUPAC name is ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate.

Molecular Properties

Compound Nameethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate
PubChem CID59096091
Molecular FormulaC12H16O3S3
Molecular Weight304.46 g/mol
Exact Mass304.03
IUPAC Nameethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate
SMILESC=COC(=O)SCC1CCC(CSC(=O)C=C)S1
InChIInChI=1S/C12H16O3S3/c1-3-11(13)16-7-9-5-6-10(18-9)8-17-12(14)15-4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyXFUJSADTXDBMFS-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
CID 22899089
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] propanethioate
CID 54127542
S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602089
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22929134
S-[[2-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602022
S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22670216
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
CID 22670114
S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602245
S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate
CID 20695354
S-[[2-[[4-[ethylsulfanyl-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 87796082
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
2-prop-2-enoylsulfanylbutanedioic acid
CID 141440741

Frequently Asked Questions

What is the IUPAC name of ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate?
The IUPAC name of ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate (CID 59096091) is ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate.
What is the SMILES notation for ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate?
The canonical SMILES for ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate is C=COC(=O)SCC1CCC(CSC(=O)C=C)S1.
What is the InChIKey of ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate?
The InChIKey is XFUJSADTXDBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S3/c1-3-11(13)16-7-9-5-6-10(18-9)8-17-12(14)15-4-2/h3-4,9-10H,1-2,5-8H2.
What are the key properties of ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate?
ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate has a molecular weight of 304.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl [5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methylsulfanylformate is sourced from PubChem (CID 59096091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).