2,2,3,3-tetramethylnonanedithioic acid

C13H26S2 — CID 21114010

IUPAC2,2,3,3-tetramethylnonanedithioic acid
SMILESCCCCCCC(C)(C)C(C)(C)C(=S)S
InChIInChI=1S/C13H26S2/c1-6-7-8-9-10-12(2,3)13(4,5)11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyKPDXDSGLVRMRSD-UHFFFAOYSA-N
MW246.48 g/mol
LogP5.27
Rot. Bonds7

About 2,2,3,3-tetramethylnonanedithioic acid

2,2,3,3-tetramethylnonanedithioic acid (PubChem CID 21114010) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 2,2,3,3-tetramethylnonanedithioic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethylnonanedithioic acid
PubChem CID21114010
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name2,2,3,3-tetramethylnonanedithioic acid
SMILESCCCCCCC(C)(C)C(C)(C)C(=S)S
InChIInChI=1S/C13H26S2/c1-6-7-8-9-10-12(2,3)13(4,5)11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyKPDXDSGLVRMRSD-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethylnonanedithioic acid?
The IUPAC name of 2,2,3,3-tetramethylnonanedithioic acid (CID 21114010) is 2,2,3,3-tetramethylnonanedithioic acid.
What is the SMILES notation for 2,2,3,3-tetramethylnonanedithioic acid?
The canonical SMILES for 2,2,3,3-tetramethylnonanedithioic acid is CCCCCCC(C)(C)C(C)(C)C(=S)S.
What is the InChIKey of 2,2,3,3-tetramethylnonanedithioic acid?
The InChIKey is KPDXDSGLVRMRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-6-7-8-9-10-12(2,3)13(4,5)11(14)15/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 2,2,3,3-tetramethylnonanedithioic acid?
2,2,3,3-tetramethylnonanedithioic acid has a molecular weight of 246.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethylnonanedithioic acid is sourced from PubChem (CID 21114010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).