sodium dodecylsulfanylmethanedithioic acid

C13H26NaS3+ — CID 54607026

IUPACsodium dodecylsulfanylmethanedithioic acid
SMILESCCCCCCCCCCCCSC(=S)S.[Na+]
InChIInChI=1S/C13H26S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H,14,15);/q;+1
InChIKeyLWPSYMTZWCKHHS-UHFFFAOYSA-N
MW301.54 g/mol
LogP2.86
Rot. Bonds11

About sodium dodecylsulfanylmethanedithioic acid

sodium dodecylsulfanylmethanedithioic acid (PubChem CID 54607026) has the molecular formula C13H26NaS3+ and a molecular weight of 301.54 g/mol. Its IUPAC name is sodium dodecylsulfanylmethanedithioic acid.

Molecular Properties

Compound Namesodium dodecylsulfanylmethanedithioic acid
PubChem CID54607026
Molecular FormulaC13H26NaS3+
Molecular Weight301.54 g/mol
Exact Mass301.11
IUPAC Namesodium dodecylsulfanylmethanedithioic acid
SMILESCCCCCCCCCCCCSC(=S)S.[Na+]
InChIInChI=1S/C13H26S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H,14,15);/q;+1
InChIKeyLWPSYMTZWCKHHS-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium dodecylsulfanylmethanedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;octyl carbamodithioate
CID 175140209
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
octadecyl prop-2-enedithioate
CID 15178433
dihexyl piperazine-1,4-dicarbodithioate
CID 10549351
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
pentyl N,N-dimethylcarbamodithioate
CID 174553292
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144

Frequently Asked Questions

What is the IUPAC name of sodium dodecylsulfanylmethanedithioic acid?
The IUPAC name of sodium dodecylsulfanylmethanedithioic acid (CID 54607026) is sodium dodecylsulfanylmethanedithioic acid.
What is the SMILES notation for sodium dodecylsulfanylmethanedithioic acid?
The canonical SMILES for sodium dodecylsulfanylmethanedithioic acid is CCCCCCCCCCCCSC(=S)S.[Na+].
What is the InChIKey of sodium dodecylsulfanylmethanedithioic acid?
The InChIKey is LWPSYMTZWCKHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H,14,15);/q;+1.
What are the key properties of sodium dodecylsulfanylmethanedithioic acid?
sodium dodecylsulfanylmethanedithioic acid has a molecular weight of 301.54 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecylsulfanylmethanedithioic acid is sourced from PubChem (CID 54607026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).