(1S)-2-isothiocyanatobicyclo[2.2.1]heptane

C8H11NS — CID 87456812

IUPAC(1S)-2-isothiocyanatobicyclo[2.2.1]heptane
SMILESS=C=NC1CC2CC[C@H]1C2
InChIInChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6?,7-,8?/m0/s1
InChIKeyRBGDFYZLQKZUCO-WTIBDHCWSA-N
MW153.25 g/mol
LogP2.28
Rot. Bonds1

About (1S)-2-isothiocyanatobicyclo[2.2.1]heptane

(1S)-2-isothiocyanatobicyclo[2.2.1]heptane (PubChem CID 87456812) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (1S)-2-isothiocyanatobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S)-2-isothiocyanatobicyclo[2.2.1]heptane
PubChem CID87456812
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(1S)-2-isothiocyanatobicyclo[2.2.1]heptane
SMILESS=C=NC1CC2CC[C@H]1C2
InChIInChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6?,7-,8?/m0/s1
InChIKeyRBGDFYZLQKZUCO-WTIBDHCWSA-N
XLogP2.28
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 ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of (1S)-2-isothiocyanatobicyclo[2.2.1]heptane?
The IUPAC name of (1S)-2-isothiocyanatobicyclo[2.2.1]heptane (CID 87456812) is (1S)-2-isothiocyanatobicyclo[2.2.1]heptane.
What is the SMILES notation for (1S)-2-isothiocyanatobicyclo[2.2.1]heptane?
The canonical SMILES for (1S)-2-isothiocyanatobicyclo[2.2.1]heptane is S=C=NC1CC2CC[C@H]1C2.
What is the InChIKey of (1S)-2-isothiocyanatobicyclo[2.2.1]heptane?
The InChIKey is RBGDFYZLQKZUCO-WTIBDHCWSA-N. The full InChI is InChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6?,7-,8?/m0/s1.
What are the key properties of (1S)-2-isothiocyanatobicyclo[2.2.1]heptane?
(1S)-2-isothiocyanatobicyclo[2.2.1]heptane has a molecular weight of 153.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-isothiocyanatobicyclo[2.2.1]heptane is sourced from PubChem (CID 87456812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).