1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone

C9H12OS — CID 14764249

IUPAC1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone
SMILESCC(=O)C1(C)SC2C=CC1C2
InChIInChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3
InChIKeyZIGIUGLWZQRBQK-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.03
Rot. Bonds1

About 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone

1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone (PubChem CID 14764249) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone
PubChem CID14764249
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone
SMILESCC(=O)C1(C)SC2C=CC1C2
InChIInChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3
InChIKeyZIGIUGLWZQRBQK-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.03
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 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The IUPAC name of 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone (CID 14764249) is 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone is CC(=O)C1(C)SC2C=CC1C2.
What is the InChIKey of 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The InChIKey is ZIGIUGLWZQRBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone has a molecular weight of 168.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl)ethanone is sourced from PubChem (CID 14764249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).