4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one

C10H12OS — CID 18362547

IUPAC4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one
SMILESC=C(C)C1CC(=O)C2=C(C1)SC2
InChIInChI=1S/C10H12OS/c1-6(2)7-3-9(11)8-5-12-10(8)4-7/h7H,1,3-5H2,2H3
InChIKeyDLAUCLWVOFGDOT-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.54
Rot. Bonds1

About 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one

4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one (PubChem CID 18362547) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one.

Molecular Properties

Compound Name4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one
PubChem CID18362547
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one
SMILESC=C(C)C1CC(=O)C2=C(C1)SC2
InChIInChI=1S/C10H12OS/c1-6(2)7-3-9(11)8-5-12-10(8)4-7/h7H,1,3-5H2,2H3
InChIKeyDLAUCLWVOFGDOT-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one?
The IUPAC name of 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one (CID 18362547) is 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one.
What is the SMILES notation for 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one?
The canonical SMILES for 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one is C=C(C)C1CC(=O)C2=C(C1)SC2.
What is the InChIKey of 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one?
The InChIKey is DLAUCLWVOFGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-6(2)7-3-9(11)8-5-12-10(8)4-7/h7H,1,3-5H2,2H3.
What are the key properties of 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one?
4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one has a molecular weight of 180.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one is sourced from PubChem (CID 18362547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).