S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate

C9H12OS — CID 58330549

IUPACS-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate
SMILESCC(=O)SC1CC2C=CC1C2
InChIInChI=1S/C9H12OS/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
InChIKeySVIOECBCWNFBRG-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.23
Rot. Bonds1

About S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate

S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate (PubChem CID 58330549) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate
PubChem CID58330549
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC NameS-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate
SMILESCC(=O)SC1CC2C=CC1C2
InChIInChI=1S/C9H12OS/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
InChIKeySVIOECBCWNFBRG-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate?
The IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate (CID 58330549) is S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate.
What is the SMILES notation for S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate?
The canonical SMILES for S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate is CC(=O)SC1CC2C=CC1C2.
What is the InChIKey of S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate?
The InChIKey is SVIOECBCWNFBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3.
What are the key properties of S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate?
S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate has a molecular weight of 168.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bicyclo[2.2.1]hept-5-enyl) ethanethioate is sourced from PubChem (CID 58330549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).