1-isothiocyanatobicyclo[2.2.1]heptane

C8H11NS — CID 57048175

IUPAC1-isothiocyanatobicyclo[2.2.1]heptane
SMILESS=C=NC12CCC(CC1)C2
InChIInChI=1S/C8H11NS/c10-6-9-8-3-1-7(5-8)2-4-8/h7H,1-5H2
InChIKeyKINDIWUSDVLKCI-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.42
Rot. Bonds1

About 1-isothiocyanatobicyclo[2.2.1]heptane

1-isothiocyanatobicyclo[2.2.1]heptane (PubChem CID 57048175) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-isothiocyanatobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-isothiocyanatobicyclo[2.2.1]heptane
PubChem CID57048175
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name1-isothiocyanatobicyclo[2.2.1]heptane
SMILESS=C=NC12CCC(CC1)C2
InChIInChI=1S/C8H11NS/c10-6-9-8-3-1-7(5-8)2-4-8/h7H,1-5H2
InChIKeyKINDIWUSDVLKCI-UHFFFAOYSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-diisothiocyanatoadamantane
CID 46942271
(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
CID 98044283
4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane
CID 142605494
N,N'-bis(1-bicyclo[2.2.1]heptanyl)-N-hydroxymethanimidamide
CID 87475199
bicyclo[2.2.1]heptane-1-carbonitrile
CID 517818
2-(1-bicyclo[2.2.1]heptanyl)-1-carbamimidoylguanidine
CID 176524021
bicyclo[2.2.1]heptan-1-ol
CID 524266
N-(1-bicyclo[2.2.1]heptanyl)-3-(1-bicyclo[2.2.1]heptanylimino)propanamide
CID 91548235
ethane;1-ethylbicyclo[2.2.1]heptane
CID 168937878
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
magnesium;1-propan-2-ylbicyclo[2.2.1]heptane;chloride
CID 153327753
1-ethynylbicyclo[2.1.1]hexane
CID 167732278

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatobicyclo[2.2.1]heptane?
The IUPAC name of 1-isothiocyanatobicyclo[2.2.1]heptane (CID 57048175) is 1-isothiocyanatobicyclo[2.2.1]heptane.
What is the SMILES notation for 1-isothiocyanatobicyclo[2.2.1]heptane?
The canonical SMILES for 1-isothiocyanatobicyclo[2.2.1]heptane is S=C=NC12CCC(CC1)C2.
What is the InChIKey of 1-isothiocyanatobicyclo[2.2.1]heptane?
The InChIKey is KINDIWUSDVLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c10-6-9-8-3-1-7(5-8)2-4-8/h7H,1-5H2.
What are the key properties of 1-isothiocyanatobicyclo[2.2.1]heptane?
1-isothiocyanatobicyclo[2.2.1]heptane has a molecular weight of 153.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatobicyclo[2.2.1]heptane is sourced from PubChem (CID 57048175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).