3-methyl-5,5-bis(methylsulfanyl)-2H-furan

C7H12OS2 — CID 13295606

IUPAC3-methyl-5,5-bis(methylsulfanyl)-2H-furan
SMILESCSC1(SC)C=C(C)CO1
InChIInChI=1S/C7H12OS2/c1-6-4-7(9-2,10-3)8-5-6/h4H,5H2,1-3H3
InChIKeyFAXUFJLHGRMYFY-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.34
Rot. Bonds2

About 3-methyl-5,5-bis(methylsulfanyl)-2H-furan

3-methyl-5,5-bis(methylsulfanyl)-2H-furan (PubChem CID 13295606) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 3-methyl-5,5-bis(methylsulfanyl)-2H-furan.

Molecular Properties

Compound Name3-methyl-5,5-bis(methylsulfanyl)-2H-furan
PubChem CID13295606
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name3-methyl-5,5-bis(methylsulfanyl)-2H-furan
SMILESCSC1(SC)C=C(C)CO1
InChIInChI=1S/C7H12OS2/c1-6-4-7(9-2,10-3)8-5-6/h4H,5H2,1-3H3
InChIKeyFAXUFJLHGRMYFY-UHFFFAOYSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,5-bis(methylsulfanyl)-2H-furan?
The IUPAC name of 3-methyl-5,5-bis(methylsulfanyl)-2H-furan (CID 13295606) is 3-methyl-5,5-bis(methylsulfanyl)-2H-furan.
What is the SMILES notation for 3-methyl-5,5-bis(methylsulfanyl)-2H-furan?
The canonical SMILES for 3-methyl-5,5-bis(methylsulfanyl)-2H-furan is CSC1(SC)C=C(C)CO1.
What is the InChIKey of 3-methyl-5,5-bis(methylsulfanyl)-2H-furan?
The InChIKey is FAXUFJLHGRMYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6-4-7(9-2,10-3)8-5-6/h4H,5H2,1-3H3.
What are the key properties of 3-methyl-5,5-bis(methylsulfanyl)-2H-furan?
3-methyl-5,5-bis(methylsulfanyl)-2H-furan has a molecular weight of 176.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,5-bis(methylsulfanyl)-2H-furan is sourced from PubChem (CID 13295606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).