3,4-dimethyl-2,5-dihydropyran-6,6-dithiol

C7H12OS2 — CID 163379853

IUPAC3,4-dimethyl-2,5-dihydropyran-6,6-dithiol
SMILESCC1=C(C)CC(S)(S)OC1
InChIInChI=1S/C7H12OS2/c1-5-3-7(9,10)8-4-6(5)2/h9-10H,3-4H2,1-2H3
InChIKeyVNVCQUFPTOZKRE-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.26
Rot. Bonds

About 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol

3,4-dimethyl-2,5-dihydropyran-6,6-dithiol (PubChem CID 163379853) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dihydropyran-6,6-dithiol
PubChem CID163379853
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name3,4-dimethyl-2,5-dihydropyran-6,6-dithiol
SMILESCC1=C(C)CC(S)(S)OC1
InChIInChI=1S/C7H12OS2/c1-5-3-7(9,10)8-4-6(5)2/h9-10H,3-4H2,1-2H3
InChIKeyVNVCQUFPTOZKRE-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,2,4,4-tetramethylcyclopentene
CID 144931776
methyl 3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 4920699
4,4-dichloro-1,2-dimethylcyclopentene
CID 13433963
trimethyl-[(4,6,6-trimethyl-2,5-dihydropyran-3-yl)methyl]silane
CID 10262616
methane;1,2,4,4-tetramethylcyclohexene
CID 153358945
3',4'-dimethylspiro[1,4-dihydroisochromene-3,5'-2H-furan]
CID 134986595
1,2,4,4,6-pentamethylcycloheptene
CID 91222128
(1R,6S)-1,6-dichloro-7,7-difluoro-3,4-dimethylbicyclo[4.1.0]hept-3-ene
CID 640444
CID 169256338
CID 169256338
5-ethyl-3-methyl-4H-1,2-oxazole-5-thiol
CID 123240033
2,5-dimethylbicyclo[3.1.0]hex-1-ene
CID 91551735
3,3,4,5,6,6-hexamethyl-2H-pyran
CID 122631124

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol?
The IUPAC name of 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol (CID 163379853) is 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol.
What is the SMILES notation for 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol?
The canonical SMILES for 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol is CC1=C(C)CC(S)(S)OC1.
What is the InChIKey of 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol?
The InChIKey is VNVCQUFPTOZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-5-3-7(9,10)8-4-6(5)2/h9-10H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol?
3,4-dimethyl-2,5-dihydropyran-6,6-dithiol has a molecular weight of 176.31 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dihydropyran-6,6-dithiol is sourced from PubChem (CID 163379853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).