1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene

C11H11NS — CID 59860528

IUPAC1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
SMILESCc1cccc2c1CCC2N=C=S
InChIInChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3
InChIKeyYMZHYPZKEWFFJW-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.09
Rot. Bonds1

About 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene

1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene (PubChem CID 59860528) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
PubChem CID59860528
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
SMILESCc1cccc2c1CCC2N=C=S
InChIInChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3
InChIKeyYMZHYPZKEWFFJW-UHFFFAOYSA-N
XLogP3.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.09
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 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene (CID 59860528) is 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene is Cc1cccc2c1CCC2N=C=S.
What is the InChIKey of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The InChIKey is YMZHYPZKEWFFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene has a molecular weight of 189.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 59860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).