5-isothiocyanato-2,3-dihydro-1H-indene

C10H9NS — CID 2759357

IUPAC5-isothiocyanato-2,3-dihydro-1H-indene
SMILESS=C=Nc1ccc2c(c1)CCC2
InChIInChI=1S/C10H9NS/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
InChIKeyDRZNKOAIZHUADV-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.91
Rot. Bonds1

About 5-isothiocyanato-2,3-dihydro-1H-indene

5-isothiocyanato-2,3-dihydro-1H-indene (PubChem CID 2759357) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 5-isothiocyanato-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-isothiocyanato-2,3-dihydro-1H-indene
PubChem CID2759357
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name5-isothiocyanato-2,3-dihydro-1H-indene
SMILESS=C=Nc1ccc2c(c1)CCC2
InChIInChI=1S/C10H9NS/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
InChIKeyDRZNKOAIZHUADV-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.91
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 5-isothiocyanato-2,3-dihydro-1H-indene?
The IUPAC name of 5-isothiocyanato-2,3-dihydro-1H-indene (CID 2759357) is 5-isothiocyanato-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-isothiocyanato-2,3-dihydro-1H-indene?
The canonical SMILES for 5-isothiocyanato-2,3-dihydro-1H-indene is S=C=Nc1ccc2c(c1)CCC2.
What is the InChIKey of 5-isothiocyanato-2,3-dihydro-1H-indene?
The InChIKey is DRZNKOAIZHUADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2.
What are the key properties of 5-isothiocyanato-2,3-dihydro-1H-indene?
5-isothiocyanato-2,3-dihydro-1H-indene has a molecular weight of 175.26 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2,3-dihydro-1H-indene is sourced from PubChem (CID 2759357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).