octadecyl prop-2-enedithioate

C21H40S2 — CID 15178433

IUPACoctadecyl prop-2-enedithioate
SMILESC=CC(=S)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4H,2-3,5-20H2,1H3
InChIKeyPZNTYJJVRKRUCK-UHFFFAOYSA-N
MW356.69 g/mol
LogP8.49
Rot. Bonds18

About octadecyl prop-2-enedithioate

octadecyl prop-2-enedithioate (PubChem CID 15178433) has the molecular formula C21H40S2 and a molecular weight of 356.69 g/mol. Its IUPAC name is octadecyl prop-2-enedithioate.

Molecular Properties

Compound Nameoctadecyl prop-2-enedithioate
PubChem CID15178433
Molecular FormulaC21H40S2
Molecular Weight356.69 g/mol
Exact Mass356.26
IUPAC Nameoctadecyl prop-2-enedithioate
SMILESC=CC(=S)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4H,2-3,5-20H2,1H3
InChIKeyPZNTYJJVRKRUCK-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.69
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-hexyl prop-2-enethioate
CID 57039086
heptyl carbamodithioate
CID 3738854
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
pentyl ethanedithioate
CID 157162445
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
S-hexyl but-3-enethioate
CID 10035351
sodium;hydride;octyl carbamodithioate
CID 175140209
hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate
CID 130427963
octyl 3,3-diphenylprop-2-enedithioate
CID 102189607
ethenol;heptadecane
CID 158851930

Frequently Asked Questions

What is the IUPAC name of octadecyl prop-2-enedithioate?
The IUPAC name of octadecyl prop-2-enedithioate (CID 15178433) is octadecyl prop-2-enedithioate.
What is the SMILES notation for octadecyl prop-2-enedithioate?
The canonical SMILES for octadecyl prop-2-enedithioate is C=CC(=S)SCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl prop-2-enedithioate?
The InChIKey is PZNTYJJVRKRUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4H,2-3,5-20H2,1H3.
What are the key properties of octadecyl prop-2-enedithioate?
octadecyl prop-2-enedithioate has a molecular weight of 356.69 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl prop-2-enedithioate is sourced from PubChem (CID 15178433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).