1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

C9H10S — CID 87230192

IUPAC1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC=CCC12C=CC=CC1S2
InChIInChI=1S/C9H10S/c1-2-6-9-7-4-3-5-8(9)10-9/h2-5,7-8H,1,6H2
InChIKeyBBEAKDIIUWJXMG-UHFFFAOYSA-N
MW150.25 g/mol
LogP2.54
Rot. Bonds2

About 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 87230192) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID87230192
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC=CCC12C=CC=CC1S2
InChIInChI=1S/C9H10S/c1-2-6-9-7-4-3-5-8(9)10-9/h2-5,7-8H,1,6H2
InChIKeyBBEAKDIIUWJXMG-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 87230192) is 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is C=CCC12C=CC=CC1S2.
What is the InChIKey of 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is BBEAKDIIUWJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S/c1-2-6-9-7-4-3-5-8(9)10-9/h2-5,7-8H,1,6H2.
What are the key properties of 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 150.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 87230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).