methyl 2-tert-butylsulfinylethanedithioate

C7H14OS3 — CID 100979296

IUPACmethyl 2-tert-butylsulfinylethanedithioate
SMILESCSC(=S)CS(=O)C(C)(C)C
InChIInChI=1S/C7H14OS3/c1-7(2,3)11(8)5-6(9)10-4/h5H2,1-4H3
InChIKeyHLFGCJNZXAAYJK-UHFFFAOYSA-N
MW210.39 g/mol
LogP2.22
Rot. Bonds2

About methyl 2-tert-butylsulfinylethanedithioate

methyl 2-tert-butylsulfinylethanedithioate (PubChem CID 100979296) has the molecular formula C7H14OS3 and a molecular weight of 210.39 g/mol. Its IUPAC name is methyl 2-tert-butylsulfinylethanedithioate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfinylethanedithioate
PubChem CID100979296
Molecular FormulaC7H14OS3
Molecular Weight210.39 g/mol
Exact Mass210.02
IUPAC Namemethyl 2-tert-butylsulfinylethanedithioate
SMILESCSC(=S)CS(=O)C(C)(C)C
InChIInChI=1S/C7H14OS3/c1-7(2,3)11(8)5-6(9)10-4/h5H2,1-4H3
InChIKeyHLFGCJNZXAAYJK-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-tert-butylsulfinylethanedithioate?
The IUPAC name of methyl 2-tert-butylsulfinylethanedithioate (CID 100979296) is methyl 2-tert-butylsulfinylethanedithioate.
What is the SMILES notation for methyl 2-tert-butylsulfinylethanedithioate?
The canonical SMILES for methyl 2-tert-butylsulfinylethanedithioate is CSC(=S)CS(=O)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfinylethanedithioate?
The InChIKey is HLFGCJNZXAAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS3/c1-7(2,3)11(8)5-6(9)10-4/h5H2,1-4H3.
What are the key properties of methyl 2-tert-butylsulfinylethanedithioate?
methyl 2-tert-butylsulfinylethanedithioate has a molecular weight of 210.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfinylethanedithioate is sourced from PubChem (CID 100979296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).