1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione

C9H12S — CID 134894739

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione
SMILESCC(=S)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12S/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyHDCCGTVWZLARLZ-YIZRAAEISA-N
MW152.26 g/mol
LogP2.59
Rot. Bonds1

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione

1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione (PubChem CID 134894739) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione
PubChem CID134894739
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione
SMILESCC(=S)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12S/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyHDCCGTVWZLARLZ-YIZRAAEISA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione (CID 134894739) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione is CC(=S)[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione?
The InChIKey is HDCCGTVWZLARLZ-YIZRAAEISA-N. The full InChI is InChI=1S/C9H12S/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione has a molecular weight of 152.26 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanethione is sourced from PubChem (CID 134894739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).