methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate

C13H16OS2 — CID 15338989

IUPACmethyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate
SMILESCSC(=S)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H16OS2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h5-8H,1-4H3
InChIKeyZAOQLQYWYAXRGO-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.86
Rot. Bonds2

About methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate

methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate (PubChem CID 15338989) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate
PubChem CID15338989
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate
SMILESCSC(=S)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H16OS2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h5-8H,1-4H3
InChIKeyZAOQLQYWYAXRGO-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
methyl 2-(4-tert-butylphenyl)-2-phenyliminoethanedithioate
CID 15339008
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
CID 157428380
CID 157428380
magnesium 4-tert-butylbenzoate
CID 21117899
CID 175176965
CID 175176965
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
CID 172553263
CID 172553263
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate (CID 15338989) is methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate is CSC(=S)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate?
The InChIKey is ZAOQLQYWYAXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16-4/h5-8H,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate?
methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate has a molecular weight of 252.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate is sourced from PubChem (CID 15338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).