tert-butyl ethanedithioate

C12H24S4 — CID 160870150

IUPACtert-butyl ethanedithioate
SMILESCC(=S)SC(C)(C)C.CC(=S)SC(C)(C)C
InChIInChI=1S/2C6H12S2/c2*1-5(7)8-6(2,3)4/h2*1-4H3
InChIKeySLQMXWXTSOJDHN-UHFFFAOYSA-N
MW296.59 g/mol
LogP5.73
Rot. Bonds

About tert-butyl ethanedithioate

tert-butyl ethanedithioate (PubChem CID 160870150) has the molecular formula C12H24S4 and a molecular weight of 296.59 g/mol. Its IUPAC name is tert-butyl ethanedithioate.

Molecular Properties

Compound Nametert-butyl ethanedithioate
PubChem CID160870150
Molecular FormulaC12H24S4
Molecular Weight296.59 g/mol
Exact Mass296.08
IUPAC Nametert-butyl ethanedithioate
SMILESCC(=S)SC(C)(C)C.CC(=S)SC(C)(C)C
InChIInChI=1S/2C6H12S2/c2*1-5(7)8-6(2,3)4/h2*1-4H3
InChIKeySLQMXWXTSOJDHN-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium tert-butylsulfanylmethanedithioic acid
CID 54601072
(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate
CID 90981052
tert-butyl N-methylcarbamodithioate
CID 11744961
1-tert-butylsulfanylethaneselone
CID 15655216
tert-butyl 3-hydroxybutanedithioate
CID 134988721
2,3-bis(tert-butylsulfanyl)prop-2-enethioamide
CID 173452392
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate
CID 59525159
2,2-dimethyl-4-sulfanylidenepentan-3-one
CID 173024568
tert-butyl N-phenylcarbamodithioate
CID 100915333
S-tert-butyl N,N-dimethylcarbamothioate
CID 71443254
S-tert-butyl propanethioate
CID 10374582
2-tert-butylsulfanyl-2-oxoacetate
CID 140759614

Frequently Asked Questions

What is the IUPAC name of tert-butyl ethanedithioate?
The IUPAC name of tert-butyl ethanedithioate (CID 160870150) is tert-butyl ethanedithioate.
What is the SMILES notation for tert-butyl ethanedithioate?
The canonical SMILES for tert-butyl ethanedithioate is CC(=S)SC(C)(C)C.CC(=S)SC(C)(C)C.
What is the InChIKey of tert-butyl ethanedithioate?
The InChIKey is SLQMXWXTSOJDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12S2/c2*1-5(7)8-6(2,3)4/h2*1-4H3.
What are the key properties of tert-butyl ethanedithioate?
tert-butyl ethanedithioate has a molecular weight of 296.59 g/mol, XLogP of 5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl ethanedithioate is sourced from PubChem (CID 160870150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).