1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene

C9H12S — CID 141287825

IUPAC1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)C12C=CC=CC1S2
InChIInChI=1S/C9H12S/c1-7(2)9-6-4-3-5-8(9)10-9/h3-8H,1-2H3
InChIKeyWHUQNIUVCNLBAK-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.62
Rot. Bonds1

About 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene

1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141287825) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141287825
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)C12C=CC=CC1S2
InChIInChI=1S/C9H12S/c1-7(2)9-6-4-3-5-8(9)10-9/h3-8H,1-2H3
InChIKeyWHUQNIUVCNLBAK-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 141287825) is 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene is CC(C)C12C=CC=CC1S2.
What is the InChIKey of 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is WHUQNIUVCNLBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-7(2)9-6-4-3-5-8(9)10-9/h3-8H,1-2H3.
What are the key properties of 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 152.26 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141287825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).