3,3,6-trimethyldithiane

C7H14S2 — CID 142951856

IUPAC3,3,6-trimethyldithiane
SMILESCC1CCC(C)(C)SS1
InChIInChI=1S/C7H14S2/c1-6-4-5-7(2,3)9-8-6/h6H,4-5H2,1-3H3
InChIKeyGWOSFDINLLYVTI-UHFFFAOYSA-N
MW162.32 g/mol
LogP3.33
Rot. Bonds

About 3,3,6-trimethyldithiane

3,3,6-trimethyldithiane (PubChem CID 142951856) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is 3,3,6-trimethyldithiane.

Molecular Properties

Compound Name3,3,6-trimethyldithiane
PubChem CID142951856
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Name3,3,6-trimethyldithiane
SMILESCC1CCC(C)(C)SS1
InChIInChI=1S/C7H14S2/c1-6-4-5-7(2,3)9-8-6/h6H,4-5H2,1-3H3
InChIKeyGWOSFDINLLYVTI-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,10,10-tetramethyldithiecane
CID 57298519
3-ethyl-1,1,2-trimethylcyclopentane
CID 123564312
6,6-dimethylthian-3-amine
CID 59657956
(2S)-1,1,2-trimethylcyclobutane
CID 59954523
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-N,2,2-trimethylcyclopentan-1-amine
CID 79855724
(1R)-1,2-dimethylcyclobutan-1-amine
CID 147198625
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
CID 18798545
CID 18798545
3,4-dimethyl-2-thiabicyclo[2.2.0]hexane
CID 123792022
ethene;1,1,2-trimethyl-3-propylcyclopentane
CID 145109296
3,3,6-trimethyl(1,2-13C2)cycloheptene
CID 101032290
1,1,3-triethyl-2-methylcyclopentane
CID 123903996

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyldithiane?
The IUPAC name of 3,3,6-trimethyldithiane (CID 142951856) is 3,3,6-trimethyldithiane.
What is the SMILES notation for 3,3,6-trimethyldithiane?
The canonical SMILES for 3,3,6-trimethyldithiane is CC1CCC(C)(C)SS1.
What is the InChIKey of 3,3,6-trimethyldithiane?
The InChIKey is GWOSFDINLLYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S2/c1-6-4-5-7(2,3)9-8-6/h6H,4-5H2,1-3H3.
What are the key properties of 3,3,6-trimethyldithiane?
3,3,6-trimethyldithiane has a molecular weight of 162.32 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyldithiane is sourced from PubChem (CID 142951856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).