7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene

C9H14S — CID 59434754

IUPAC7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene
SMILESCC1C2=C(CSCC2)C1C
InChIInChI=1S/C9H14S/c1-6-7(2)9-5-10-4-3-8(6)9/h6-7H,3-5H2,1-2H3
InChIKeyOALBMDIDJWOCNN-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.71
Rot. Bonds

About 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene

7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene (PubChem CID 59434754) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene.

Molecular Properties

Compound Name7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene
PubChem CID59434754
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene
SMILESCC1C2=C(CSCC2)C1C
InChIInChI=1S/C9H14S/c1-6-7(2)9-5-10-4-3-8(6)9/h6-7H,3-5H2,1-2H3
InChIKeyOALBMDIDJWOCNN-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.71
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 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene?
The IUPAC name of 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene (CID 59434754) is 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene.
What is the SMILES notation for 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene?
The canonical SMILES for 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene is CC1C2=C(CSCC2)C1C.
What is the InChIKey of 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene?
The InChIKey is OALBMDIDJWOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-6-7(2)9-5-10-4-3-8(6)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene?
7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene has a molecular weight of 154.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-thiabicyclo[4.2.0]oct-1(6)-ene is sourced from PubChem (CID 59434754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).