3-(3-isothiocyanatopropyl)oxolane

C8H13NOS — CID 131227511

IUPAC3-(3-isothiocyanatopropyl)oxolane
SMILESS=C=NCCCC1CCOC1
InChIInChI=1S/C8H13NOS/c11-7-9-4-1-2-8-3-5-10-6-8/h8H,1-6H2
InChIKeyWBQNVCYUXULJCK-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.91
Rot. Bonds4

About 3-(3-isothiocyanatopropyl)oxolane

3-(3-isothiocyanatopropyl)oxolane (PubChem CID 131227511) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 3-(3-isothiocyanatopropyl)oxolane.

Molecular Properties

Compound Name3-(3-isothiocyanatopropyl)oxolane
PubChem CID131227511
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name3-(3-isothiocyanatopropyl)oxolane
SMILESS=C=NCCCC1CCOC1
InChIInChI=1S/C8H13NOS/c11-7-9-4-1-2-8-3-5-10-6-8/h8H,1-6H2
InChIKeyWBQNVCYUXULJCK-UHFFFAOYSA-N
XLogP1.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(3-isothiocyanatopropyl)oxolane?
The IUPAC name of 3-(3-isothiocyanatopropyl)oxolane (CID 131227511) is 3-(3-isothiocyanatopropyl)oxolane.
What is the SMILES notation for 3-(3-isothiocyanatopropyl)oxolane?
The canonical SMILES for 3-(3-isothiocyanatopropyl)oxolane is S=C=NCCCC1CCOC1.
What is the InChIKey of 3-(3-isothiocyanatopropyl)oxolane?
The InChIKey is WBQNVCYUXULJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c11-7-9-4-1-2-8-3-5-10-6-8/h8H,1-6H2.
What are the key properties of 3-(3-isothiocyanatopropyl)oxolane?
3-(3-isothiocyanatopropyl)oxolane has a molecular weight of 171.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isothiocyanatopropyl)oxolane is sourced from PubChem (CID 131227511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).