3,5,5-trimethyl-2H-thiophene

C7H12S — CID 54333712

IUPAC3,5,5-trimethyl-2H-thiophene
SMILESCC1=CC(C)(C)SC1
InChIInChI=1S/C7H12S/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3
InChIKeyTTYQODTZEAVBNG-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds

About 3,5,5-trimethyl-2H-thiophene

3,5,5-trimethyl-2H-thiophene (PubChem CID 54333712) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3,5,5-trimethyl-2H-thiophene.

Molecular Properties

Compound Name3,5,5-trimethyl-2H-thiophene
PubChem CID54333712
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3,5,5-trimethyl-2H-thiophene
SMILESCC1=CC(C)(C)SC1
InChIInChI=1S/C7H12S/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3
InChIKeyTTYQODTZEAVBNG-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2H-thiophene?
The IUPAC name of 3,5,5-trimethyl-2H-thiophene (CID 54333712) is 3,5,5-trimethyl-2H-thiophene.
What is the SMILES notation for 3,5,5-trimethyl-2H-thiophene?
The canonical SMILES for 3,5,5-trimethyl-2H-thiophene is CC1=CC(C)(C)SC1.
What is the InChIKey of 3,5,5-trimethyl-2H-thiophene?
The InChIKey is TTYQODTZEAVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2H-thiophene?
3,5,5-trimethyl-2H-thiophene has a molecular weight of 128.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2H-thiophene is sourced from PubChem (CID 54333712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).