1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone

C10H14OS — CID 91694325

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
SMILESCSCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C10H14OS/c1-12-6-10(11)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyKVXALHCVBDCNNX-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.13
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone (PubChem CID 91694325) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
PubChem CID91694325
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
SMILESCSCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C10H14OS/c1-12-6-10(11)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyKVXALHCVBDCNNX-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one
CID 142186990
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone (CID 91694325) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone is CSCC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone?
The InChIKey is KVXALHCVBDCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-12-6-10(11)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone has a molecular weight of 182.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone is sourced from PubChem (CID 91694325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).