2,2-dimethylpentane-3,3-dithiol

C7H16S2 — CID 129013904

IUPAC2,2-dimethylpentane-3,3-dithiol
SMILESCCC(S)(S)C(C)(C)C
InChIInChI=1S/C7H16S2/c1-5-7(8,9)6(2,3)4/h8-9H,5H2,1-4H3
InChIKeyXTGIKJIATVIQAY-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.00
Rot. Bonds1

About 2,2-dimethylpentane-3,3-dithiol

2,2-dimethylpentane-3,3-dithiol (PubChem CID 129013904) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 2,2-dimethylpentane-3,3-dithiol.

Molecular Properties

Compound Name2,2-dimethylpentane-3,3-dithiol
PubChem CID129013904
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name2,2-dimethylpentane-3,3-dithiol
SMILESCCC(S)(S)C(C)(C)C
InChIInChI=1S/C7H16S2/c1-5-7(8,9)6(2,3)4/h8-9H,5H2,1-4H3
InChIKeyXTGIKJIATVIQAY-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentane-3,3-dithiol?
The IUPAC name of 2,2-dimethylpentane-3,3-dithiol (CID 129013904) is 2,2-dimethylpentane-3,3-dithiol.
What is the SMILES notation for 2,2-dimethylpentane-3,3-dithiol?
The canonical SMILES for 2,2-dimethylpentane-3,3-dithiol is CCC(S)(S)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpentane-3,3-dithiol?
The InChIKey is XTGIKJIATVIQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-5-7(8,9)6(2,3)4/h8-9H,5H2,1-4H3.
What are the key properties of 2,2-dimethylpentane-3,3-dithiol?
2,2-dimethylpentane-3,3-dithiol has a molecular weight of 164.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentane-3,3-dithiol is sourced from PubChem (CID 129013904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).