1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone

C10H13NOS — CID 73355405

IUPAC1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S
InChIInChI=1S/C10H13NOS/c1-6(12)9-3-8-2-7(9)4-10(8)11-5-13/h7-10H,2-4H2,1H3/t7?,8?,9-,10+/m1/s1
InChIKeyJAFDGJGPXFVHSN-BMNUFHGDSA-N
MW195.29 g/mol
LogP2.09
Rot. Bonds2

About 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone

1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 73355405) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID73355405
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S
InChIInChI=1S/C10H13NOS/c1-6(12)9-3-8-2-7(9)4-10(8)11-5-13/h7-10H,2-4H2,1H3/t7?,8?,9-,10+/m1/s1
InChIKeyJAFDGJGPXFVHSN-BMNUFHGDSA-N
XLogP2.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate
CID 73349351
5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 89206754
1-(2-bicyclo[2.1.1]hexanyl)ethanone
CID 105427231
2,5-diisocyanatobicyclo[2.2.1]heptane
CID 22728339
(1S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane
CID 56845501
(1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane
CID 11869712
1-(2-cyclopentylcyclopropyl)ethanone
CID 62313246
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725
(4-isothiocyanatocyclohexyl) acetate
CID 10631845
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone (CID 73355405) is 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S.
What is the InChIKey of 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is JAFDGJGPXFVHSN-BMNUFHGDSA-N. The full InChI is InChI=1S/C10H13NOS/c1-6(12)9-3-8-2-7(9)4-10(8)11-5-13/h7-10H,2-4H2,1H3/t7?,8?,9-,10+/m1/s1.
What are the key properties of 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 195.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 73355405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).