2,2-diethylpropane-1,3-dithiol

C7H16S2 — CID 3423502

IUPAC2,2-diethylpropane-1,3-dithiol
SMILESCCC(CC)(CS)CS
InChIInChI=1S/C7H16S2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKeyAMWSBNKJHQZXID-UHFFFAOYSA-N
MW164.34 g/mol
LogP2.65
Rot. Bonds4

About 2,2-diethylpropane-1,3-dithiol

2,2-diethylpropane-1,3-dithiol (PubChem CID 3423502) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 2,2-diethylpropane-1,3-dithiol.

Molecular Properties

Compound Name2,2-diethylpropane-1,3-dithiol
PubChem CID3423502
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name2,2-diethylpropane-1,3-dithiol
SMILESCCC(CC)(CS)CS
InChIInChI=1S/C7H16S2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKeyAMWSBNKJHQZXID-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethylpropane-1,3-dithiol?
The IUPAC name of 2,2-diethylpropane-1,3-dithiol (CID 3423502) is 2,2-diethylpropane-1,3-dithiol.
What is the SMILES notation for 2,2-diethylpropane-1,3-dithiol?
The canonical SMILES for 2,2-diethylpropane-1,3-dithiol is CCC(CC)(CS)CS.
What is the InChIKey of 2,2-diethylpropane-1,3-dithiol?
The InChIKey is AMWSBNKJHQZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3.
What are the key properties of 2,2-diethylpropane-1,3-dithiol?
2,2-diethylpropane-1,3-dithiol has a molecular weight of 164.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylpropane-1,3-dithiol is sourced from PubChem (CID 3423502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).