(2,3,4,5,6-pentamethylphenyl) ethanedithioate

C13H18S2 — CID 21335187

IUPAC(2,3,4,5,6-pentamethylphenyl) ethanedithioate
SMILESCC(=S)Sc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C13H18S2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3
InChIKeyXRSKJKJQONFWSB-UHFFFAOYSA-N
MW238.42 g/mol
LogP4.67
Rot. Bonds1

About (2,3,4,5,6-pentamethylphenyl) ethanedithioate

(2,3,4,5,6-pentamethylphenyl) ethanedithioate (PubChem CID 21335187) has the molecular formula C13H18S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl) ethanedithioate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl) ethanedithioate
PubChem CID21335187
Molecular FormulaC13H18S2
Molecular Weight238.42 g/mol
Exact Mass238.08
IUPAC Name(2,3,4,5,6-pentamethylphenyl) ethanedithioate
SMILESCC(=S)Sc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C13H18S2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3
InChIKeyXRSKJKJQONFWSB-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl) ethanedithioate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl) ethanedithioate (CID 21335187) is (2,3,4,5,6-pentamethylphenyl) ethanedithioate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl) ethanedithioate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl) ethanedithioate is CC(=S)Sc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl) ethanedithioate?
The InChIKey is XRSKJKJQONFWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3.
What are the key properties of (2,3,4,5,6-pentamethylphenyl) ethanedithioate?
(2,3,4,5,6-pentamethylphenyl) ethanedithioate has a molecular weight of 238.42 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl) ethanedithioate is sourced from PubChem (CID 21335187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).