pentyl ethanedithioate

C14H28S4 — CID 157162445

IUPACpentyl ethanedithioate
SMILESCCCCCSC(C)=S.CCCCCSC(C)=S
InChIInChI=1S/2C7H14S2/c2*1-3-4-5-6-9-7(2)8/h2*3-6H2,1-2H3
InChIKeyAMNLNIQLNBWVCK-UHFFFAOYSA-N
MW324.65 g/mol
LogP6.51
Rot. Bonds8

About pentyl ethanedithioate

pentyl ethanedithioate (PubChem CID 157162445) has the molecular formula C14H28S4 and a molecular weight of 324.65 g/mol. Its IUPAC name is pentyl ethanedithioate.

Molecular Properties

Compound Namepentyl ethanedithioate
PubChem CID157162445
Molecular FormulaC14H28S4
Molecular Weight324.65 g/mol
Exact Mass324.11
IUPAC Namepentyl ethanedithioate
SMILESCCCCCSC(C)=S.CCCCCSC(C)=S
InChIInChI=1S/2C7H14S2/c2*1-3-4-5-6-9-7(2)8/h2*3-6H2,1-2H3
InChIKeyAMNLNIQLNBWVCK-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.65
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl carbamodithioate
CID 3738854
3-ethanethioylsulfanylpropyl ethanedithioate;formaldehyde;methane
CID 157267642
pentyl N,N-dimethylcarbamodithioate
CID 174553292
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
S-heptadecyl ethanethioate
CID 540884
sodium;hydride;octyl carbamodithioate
CID 175140209
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
octadecyl prop-2-enedithioate
CID 15178433
pentyl N-pentylcarbamodithioate;zinc
CID 175108822
dihexyl piperazine-1,4-dicarbodithioate
CID 10549351

Frequently Asked Questions

What is the IUPAC name of pentyl ethanedithioate?
The IUPAC name of pentyl ethanedithioate (CID 157162445) is pentyl ethanedithioate.
What is the SMILES notation for pentyl ethanedithioate?
The canonical SMILES for pentyl ethanedithioate is CCCCCSC(C)=S.CCCCCSC(C)=S.
What is the InChIKey of pentyl ethanedithioate?
The InChIKey is AMNLNIQLNBWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14S2/c2*1-3-4-5-6-9-7(2)8/h2*3-6H2,1-2H3.
What are the key properties of pentyl ethanedithioate?
pentyl ethanedithioate has a molecular weight of 324.65 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl ethanedithioate is sourced from PubChem (CID 157162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).