3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene

C11H10INS — CID 87609724

IUPAC3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene
SMILESCc1cccc2c1CCC2(I)N=C=S
InChIInChI=1S/C11H10INS/c1-8-3-2-4-10-9(8)5-6-11(10,12)13-7-14/h2-4H,5-6H2,1H3
InChIKeyOGBDECSIOHCTIE-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.63
Rot. Bonds1

About 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene

3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene (PubChem CID 87609724) has the molecular formula C11H10INS and a molecular weight of 315.18 g/mol. Its IUPAC name is 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene.

Molecular Properties

Compound Name3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene
PubChem CID87609724
Molecular FormulaC11H10INS
Molecular Weight315.18 g/mol
Exact Mass314.96
IUPAC Name3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene
SMILESCc1cccc2c1CCC2(I)N=C=S
InChIInChI=1S/C11H10INS/c1-8-3-2-4-10-9(8)5-6-11(10,12)13-7-14/h2-4H,5-6H2,1H3
InChIKeyOGBDECSIOHCTIE-UHFFFAOYSA-N
XLogP3.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene?
The IUPAC name of 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene (CID 87609724) is 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene.
What is the SMILES notation for 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene?
The canonical SMILES for 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene is Cc1cccc2c1CCC2(I)N=C=S.
What is the InChIKey of 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene?
The InChIKey is OGBDECSIOHCTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INS/c1-8-3-2-4-10-9(8)5-6-11(10,12)13-7-14/h2-4H,5-6H2,1H3.
What are the key properties of 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene?
3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene has a molecular weight of 315.18 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene is sourced from PubChem (CID 87609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).