(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene

C8H9NS — CID 6932319

IUPAC(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene
SMILESS=C=N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9NS/c10-5-9-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7-,8+/m0/s1
InChIKeyNQXLBONFJOFNHD-BIIVOSGPSA-N
MW151.23 g/mol
LogP2.05
Rot. Bonds1

About (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene

(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene (PubChem CID 6932319) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene
PubChem CID6932319
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene
SMILESS=C=N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H9NS/c10-5-9-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7-,8+/m0/s1
InChIKeyNQXLBONFJOFNHD-BIIVOSGPSA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

CID 177443621
CID 177443621
(1R)-bicyclo[2.2.1]hept-5-en-2-ol
CID 67822008
5-(difluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 22023885
2-bicyclo[2.2.1]hept-5-enylphosphane
CID 89139519
2-bicyclo[2.2.1]hept-5-enylazanium
CID 134866757
(NZ)-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylidene]hydroxylamine
CID 5365542
5-(azidomethyl)bicyclo[2.2.1]hept-2-ene
CID 150182315
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone
CID 134893122
(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-methoxyethanimine
CID 155319054
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-trichlorosilane
CID 25113252
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene (CID 6932319) is (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene is S=C=N[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene?
The InChIKey is NQXLBONFJOFNHD-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H9NS/c10-5-9-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7-,8+/m0/s1.
What are the key properties of (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene?
(1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene has a molecular weight of 151.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-isothiocyanatobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 6932319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).