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

C14H15NO3S — CID 87847363

IUPACmethyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
SMILESCOC(=O)COc1ccc(SC#N)c2c1CCCC2
InChIInChI=1S/C14H15NO3S/c1-17-14(16)8-18-12-6-7-13(19-9-15)11-5-3-2-4-10(11)12/h6-7H,2-5,8H2,1H3
InChIKeyBOLRZZUKIOUFOM-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.69
Rot. Bonds4

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

methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (PubChem CID 87847363) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
PubChem CID87847363
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Namemethyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
SMILESCOC(=O)COc1ccc(SC#N)c2c1CCCC2
InChIInChI=1S/C14H15NO3S/c1-17-14(16)8-18-12-6-7-13(19-9-15)11-5-3-2-4-10(11)12/h6-7H,2-5,8H2,1H3
InChIKeyBOLRZZUKIOUFOM-UHFFFAOYSA-N
XLogP2.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
CID 22504786
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 142816051
methyl 2-[[7-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827073
methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20770866
methyl 2-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077
ethyl 2-[(4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 88545320
ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 20768127
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate
CID 974168
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The IUPAC name of methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate (CID 87847363) is methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is COC(=O)COc1ccc(SC#N)c2c1CCCC2.
What is the InChIKey of methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
The InChIKey is BOLRZZUKIOUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-17-14(16)8-18-12-6-7-13(19-9-15)11-5-3-2-4-10(11)12/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate?
methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate has a molecular weight of 277.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-thiocyanato-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate is sourced from PubChem (CID 87847363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).