methyl 2-propan-2-ylsulfinylethanedithioate

C6H12OS3 — CID 100979294

IUPACmethyl 2-propan-2-ylsulfinylethanedithioate
SMILESCSC(=S)CS(=O)C(C)C
InChIInChI=1S/C6H12OS3/c1-5(2)10(7)4-6(8)9-3/h5H,4H2,1-3H3
InChIKeyFODQTSMJQFEEKB-UHFFFAOYSA-N
MW196.36 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-propan-2-ylsulfinylethanedithioate

methyl 2-propan-2-ylsulfinylethanedithioate (PubChem CID 100979294) has the molecular formula C6H12OS3 and a molecular weight of 196.36 g/mol. Its IUPAC name is methyl 2-propan-2-ylsulfinylethanedithioate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylsulfinylethanedithioate
PubChem CID100979294
Molecular FormulaC6H12OS3
Molecular Weight196.36 g/mol
Exact Mass196.01
IUPAC Namemethyl 2-propan-2-ylsulfinylethanedithioate
SMILESCSC(=S)CS(=O)C(C)C
InChIInChI=1S/C6H12OS3/c1-5(2)10(7)4-6(8)9-3/h5H,4H2,1-3H3
InChIKeyFODQTSMJQFEEKB-UHFFFAOYSA-N
XLogP1.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 51.83
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-propan-2-ylsulfinylethanedithioate?
The IUPAC name of methyl 2-propan-2-ylsulfinylethanedithioate (CID 100979294) is methyl 2-propan-2-ylsulfinylethanedithioate.
What is the SMILES notation for methyl 2-propan-2-ylsulfinylethanedithioate?
The canonical SMILES for methyl 2-propan-2-ylsulfinylethanedithioate is CSC(=S)CS(=O)C(C)C.
What is the InChIKey of methyl 2-propan-2-ylsulfinylethanedithioate?
The InChIKey is FODQTSMJQFEEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS3/c1-5(2)10(7)4-6(8)9-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-propan-2-ylsulfinylethanedithioate?
methyl 2-propan-2-ylsulfinylethanedithioate has a molecular weight of 196.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylsulfinylethanedithioate is sourced from PubChem (CID 100979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).