2,2,4-trimethyl-1,3-dithiane

C7H14S2 — CID 525344

IUPAC2,2,4-trimethyl-1,3-dithiane
SMILESCC1CCSC(C)(C)S1
InChIInChI=1S/C7H14S2/c1-6-4-5-8-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyFRRBWOYAAOXUHL-UHFFFAOYSA-N
MW162.32 g/mol
LogP2.98
Rot. Bonds

About 2,2,4-trimethyl-1,3-dithiane

2,2,4-trimethyl-1,3-dithiane (PubChem CID 525344) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dithiane.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dithiane
PubChem CID525344
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name2,2,4-trimethyl-1,3-dithiane
SMILESCC1CCSC(C)(C)S1
InChIInChI=1S/C7H14S2/c1-6-4-5-8-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyFRRBWOYAAOXUHL-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-dithiane?
The IUPAC name of 2,2,4-trimethyl-1,3-dithiane (CID 525344) is 2,2,4-trimethyl-1,3-dithiane.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dithiane?
The canonical SMILES for 2,2,4-trimethyl-1,3-dithiane is CC1CCSC(C)(C)S1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dithiane?
The InChIKey is FRRBWOYAAOXUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S2/c1-6-4-5-8-7(2,3)9-6/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-dithiane?
2,2,4-trimethyl-1,3-dithiane has a molecular weight of 162.32 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dithiane is sourced from PubChem (CID 525344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).