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

C11H11NS — CID 87711525

IUPAC1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccccc2C1N=C=S
InChIInChI=1S/C11H11NS/c1-8-6-9-4-2-3-5-10(9)11(8)12-7-13/h2-5,8,11H,6H2,1H3
InChIKeyOGJYSQWTIBADRN-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.02
Rot. Bonds1

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

1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene (PubChem CID 87711525) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene
PubChem CID87711525
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccccc2C1N=C=S
InChIInChI=1S/C11H11NS/c1-8-6-9-4-2-3-5-10(9)11(8)12-7-13/h2-5,8,11H,6H2,1H3
InChIKeyOGJYSQWTIBADRN-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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'}

Analyze 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-indene;ethane;methane
CID 157409915
(1S)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 59444842
(1R)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 55285370
(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 51899506
ethane;[(1S)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanol
CID 142999040
carbon monoxide;chromium;(1R,2R)-1-fluoro-2-methyl-2,3-dihydro-1H-indene
CID 11087375
(1R,2R)-2-bromo-1-isocyanato-2,3-dihydro-1H-indene
CID 24767137
N,2-dimethyl-2,3-dihydro-1H-inden-1-amine;ethane
CID 142067268
(2R)-1-ethoxy-2-methyl-2,3-dihydro-1H-indene
CID 59880475
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
N'-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboximidamide
CID 64985525
(1R,9S)-14-azatricyclo[7.4.1.02,7]tetradeca-2,4,6,11-tetraene
CID 11521416

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene (CID 87711525) is 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene is CC1Cc2ccccc2C1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene?
The InChIKey is OGJYSQWTIBADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8-6-9-4-2-3-5-10(9)11(8)12-7-13/h2-5,8,11H,6H2,1H3.
What are the key properties of 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene?
1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene has a molecular weight of 189.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 87711525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).