2,2,4-trimethyl-1,3-dithiolane

C6H12S2 — CID 22148

IUPAC2,2,4-trimethyl-1,3-dithiolane
SMILESCC1CSC(C)(C)S1
InChIInChI=1S/C6H12S2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
InChIKeyCRVLTUAGMFKJEA-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.59
Rot. Bonds

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

2,2,4-trimethyl-1,3-dithiolane (PubChem CID 22148) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dithiolane.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dithiolane
PubChem CID22148
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name2,2,4-trimethyl-1,3-dithiolane
SMILESCC1CSC(C)(C)S1
InChIInChI=1S/C6H12S2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
InChIKeyCRVLTUAGMFKJEA-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydrothiophene
CID 1127
2-Methyl-1,3-dithiolane
CID 21828
3,5-Dimethyl-1,2,4-trithiolane
CID 32033
3,5-Diethyl-1,2,4-trithiolane
CID 520895
1-(1-Sulfanylpropylsulfanyl)propane-1-thiol
CID 18185507
2-Isopropyl-1,3-dithiolane
CID 33589
Methyl 1-(methylthio)propyl disulfide
CID 521472
3,5-Diethyl-1,2,4-trithiolane, (Z)-
CID 6431294
1,3-Dithiolane, 2,2-dimethyl-
CID 22332
1,3-Dithiolane, 2-ethyl-2-methyl-
CID 22333
1,3-Dithiolane, 4-methyl-
CID 39655
2-Methyltetrahydrothiophene
CID 15711

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-dithiolane?
The IUPAC name of 2,2,4-trimethyl-1,3-dithiolane (CID 22148) is 2,2,4-trimethyl-1,3-dithiolane.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dithiolane?
The canonical SMILES for 2,2,4-trimethyl-1,3-dithiolane is CC1CSC(C)(C)S1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dithiolane?
The InChIKey is CRVLTUAGMFKJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-dithiolane?
2,2,4-trimethyl-1,3-dithiolane has a molecular weight of 148.30 g/mol, XLogP of 2.59, 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-dithiolane is sourced from PubChem (CID 22148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).