3-(2,2-dimethylpropyl)-3H-dithiole

C8H14S2 — CID 18474675

IUPAC3-(2,2-dimethylpropyl)-3H-dithiole
SMILESCC(C)(C)CC1C=CSS1
InChIInChI=1S/C8H14S2/c1-8(2,3)6-7-4-5-9-10-7/h4-5,7H,6H2,1-3H3
InChIKeyWWODABHVADEIOS-UHFFFAOYSA-N
MW174.33 g/mol
LogP3.70
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-3H-dithiole

3-(2,2-dimethylpropyl)-3H-dithiole (PubChem CID 18474675) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-3H-dithiole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-3H-dithiole
PubChem CID18474675
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name3-(2,2-dimethylpropyl)-3H-dithiole
SMILESCC(C)(C)CC1C=CSS1
InChIInChI=1S/C8H14S2/c1-8(2,3)6-7-4-5-9-10-7/h4-5,7H,6H2,1-3H3
InChIKeyWWODABHVADEIOS-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-3H-dithiole?
The IUPAC name of 3-(2,2-dimethylpropyl)-3H-dithiole (CID 18474675) is 3-(2,2-dimethylpropyl)-3H-dithiole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-3H-dithiole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-3H-dithiole is CC(C)(C)CC1C=CSS1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-3H-dithiole?
The InChIKey is WWODABHVADEIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S2/c1-8(2,3)6-7-4-5-9-10-7/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-3H-dithiole?
3-(2,2-dimethylpropyl)-3H-dithiole has a molecular weight of 174.33 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-3H-dithiole is sourced from PubChem (CID 18474675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).