octyl nonanedithioate

C17H34S2 — CID 3826272

IUPACoctyl nonanedithioate
SMILESCCCCCCCCSC(=S)CCCCCCCC
InChIInChI=1S/C17H34S2/c1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyRPPWGKMMTRCZDI-UHFFFAOYSA-N
MW302.59 g/mol
LogP7.16
Rot. Bonds14

About octyl nonanedithioate

octyl nonanedithioate (PubChem CID 3826272) has the molecular formula C17H34S2 and a molecular weight of 302.59 g/mol. Its IUPAC name is octyl nonanedithioate.

Molecular Properties

Compound Nameoctyl nonanedithioate
PubChem CID3826272
Molecular FormulaC17H34S2
Molecular Weight302.59 g/mol
Exact Mass302.21
IUPAC Nameoctyl nonanedithioate
SMILESCCCCCCCCSC(=S)CCCCCCCC
InChIInChI=1S/C17H34S2/c1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyRPPWGKMMTRCZDI-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

didodecyltin;pentyl butanedithioate
CID 88779485
docosyl 2-hydroxyethanedithioate
CID 174514377
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
dioctyltin;octyl 2-hydroxyethanedithioate
CID 161383308
undecylsulfanylformic acid
CID 140960974
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
S-butyl nonanethioate
CID 10421399
octadecyl prop-2-enedithioate
CID 15178433
S-octadecyl butanethioate;trimethylstannane
CID 173446617

Frequently Asked Questions

What is the IUPAC name of octyl nonanedithioate?
The IUPAC name of octyl nonanedithioate (CID 3826272) is octyl nonanedithioate.
What is the SMILES notation for octyl nonanedithioate?
The canonical SMILES for octyl nonanedithioate is CCCCCCCCSC(=S)CCCCCCCC.
What is the InChIKey of octyl nonanedithioate?
The InChIKey is RPPWGKMMTRCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34S2/c1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of octyl nonanedithioate?
octyl nonanedithioate has a molecular weight of 302.59 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl nonanedithioate is sourced from PubChem (CID 3826272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).