2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]

C11H16S — CID 134988671

IUPAC2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]
SMILESCC1SC2(CC2)C(C)C2=C1CC2
InChIInChI=1S/C11H16S/c1-7-9-3-4-10(9)8(2)12-11(7)5-6-11/h7-8H,3-6H2,1-2H3
InChIKeyFIDJKFZLYHDTEG-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.38
Rot. Bonds

About 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]

2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane] (PubChem CID 134988671) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane].

Molecular Properties

Compound Name2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]
PubChem CID134988671
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]
SMILESCC1SC2(CC2)C(C)C2=C1CC2
InChIInChI=1S/C11H16S/c1-7-9-3-4-10(9)8(2)12-11(7)5-6-11/h7-8H,3-6H2,1-2H3
InChIKeyFIDJKFZLYHDTEG-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.38
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 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]?
The IUPAC name of 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane] (CID 134988671) is 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane].
What is the SMILES notation for 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]?
The canonical SMILES for 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane] is CC1SC2(CC2)C(C)C2=C1CC2.
What is the InChIKey of 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]?
The InChIKey is FIDJKFZLYHDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-7-9-3-4-10(9)8(2)12-11(7)5-6-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]?
2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane] has a molecular weight of 180.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane] is sourced from PubChem (CID 134988671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).