ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate

C15H17NO3S — CID 88545320

IUPACethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc(N=C=S)c2c1CCCC2
InChIInChI=1S/C15H17NO3S/c1-2-18-15(17)9-19-14-8-7-13(16-10-20)11-5-3-4-6-12(11)14/h7-8H,2-6,9H2,1H3
InChIKeyFWDBJEPJAYSMIC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate

ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (PubChem CID 88545320) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
PubChem CID88545320
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc(N=C=S)c2c1CCCC2
InChIInChI=1S/C15H17NO3S/c1-2-18-15(17)9-19-14-8-7-13(16-10-20)11-5-3-4-6-12(11)14/h7-8H,2-6,9H2,1H3
InChIKeyFWDBJEPJAYSMIC-UHFFFAOYSA-N
XLogP3.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorosulfonyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate;ethyl 2-[(4-sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 159577878
ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 20768127
ethyl 2-(2,3-dihydro-1H-indol-4-yloxy)acetate
CID 39733625
methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 87847363
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
ethyl 2-(2-aminocyclohexen-1-yl)oxyacetate
CID 89199778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (CID 88545320) is ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is CCOC(=O)COc1ccc(N=C=S)c2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The InChIKey is FWDBJEPJAYSMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-18-15(17)9-19-14-8-7-13(16-10-20)11-5-3-4-6-12(11)14/h7-8H,2-6,9H2,1H3.
What are the key properties of ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate has a molecular weight of 291.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is sourced from PubChem (CID 88545320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).