2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

C12H11NO3S — CID 22504786

IUPAC2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
SMILESN#CSc1ccc(OCC(=O)O)c2c1CCC2
InChIInChI=1S/C12H11NO3S/c13-7-17-11-5-4-10(16-6-12(14)15)8-2-1-3-9(8)11/h4-5H,1-3,6H2,(H,14,15)
InChIKeyLQZUWOSLDNJNMM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.21
Rot. Bonds4

About 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid (PubChem CID 22504786) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
PubChem CID22504786
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
SMILESN#CSc1ccc(OCC(=O)O)c2c1CCC2
InChIInChI=1S/C12H11NO3S/c13-7-17-11-5-4-10(16-6-12(14)15)8-2-1-3-9(8)11/h4-5H,1-3,6H2,(H,14,15)
InChIKeyLQZUWOSLDNJNMM-UHFFFAOYSA-N
XLogP2.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 87847363
2-[(5-hydroxy-2-bicyclo[4.2.0]octa-1,3,5-trienyl)oxy]acetic acid
CID 54098560
2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22504803
2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
CID 22280060
2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280122
2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280211
2-[[4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 22280082
2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 87953253
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 142816051

Frequently Asked Questions

What is the IUPAC name of 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid (CID 22504786) is 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid is N#CSc1ccc(OCC(=O)O)c2c1CCC2.
What is the InChIKey of 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid?
The InChIKey is LQZUWOSLDNJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c13-7-17-11-5-4-10(16-6-12(14)15)8-2-1-3-9(8)11/h4-5H,1-3,6H2,(H,14,15).
What are the key properties of 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid?
2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid has a molecular weight of 249.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid is sourced from PubChem (CID 22504786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).