tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine

C26H32F3NO3S — CID 143940238

IUPACtert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESC=C(C)c1cc(SN)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)COc1cccc2c1CCCC2
InChIInChI=1S/C16H22O3.C10H10F3NS/c1-16(2,3)19-15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14;1-6(2)7-3-8(10(11,12)13)5-9(4-7)15-14/h6,8,10H,4-5,7,9,11H2,1-3H3;3-5H,1,14H2,2H3
InChIKeySBINXWQIKSSBFE-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.99
Rot. Bonds5

About tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine

tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine (PubChem CID 143940238) has the molecular formula C26H32F3NO3S and a molecular weight of 495.61 g/mol. Its IUPAC name is tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound Nametert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine
PubChem CID143940238
Molecular FormulaC26H32F3NO3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESC=C(C)c1cc(SN)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)COc1cccc2c1CCCC2
InChIInChI=1S/C16H22O3.C10H10F3NS/c1-16(2,3)19-15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14;1-6(2)7-3-8(10(11,12)13)5-9(4-7)15-14/h6,8,10H,4-5,7,9,11H2,1-3H3;3-5H,1,14H2,2H3
InChIKeySBINXWQIKSSBFE-UHFFFAOYSA-N
XLogP6.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 157426880
tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 159930221
methyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)prop-2-enoate
CID 177236476
4-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-indene
CID 149031358
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetohydrazide
CID 116820516
CID 59192533
CID 59192533
tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
CID 143940246
tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 159807868
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
tert-butyl 2-[[5-(sulfonylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;1-cyclopentylsulfonyl-3-(trifluoromethyl)benzene
CID 87530308
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The IUPAC name of tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine (CID 143940238) is tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine.
What is the SMILES notation for tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The canonical SMILES for tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine is C=C(C)c1cc(SN)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)COc1cccc2c1CCCC2.
What is the InChIKey of tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The InChIKey is SBINXWQIKSSBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C10H10F3NS/c1-16(2,3)19-15(17)11-18-14-10-6-8-12-7-4-5-9-13(12)14;1-6(2)7-3-8(10(11,12)13)5-9(4-7)15-14/h6,8,10H,4-5,7,9,11H2,1-3H3;3-5H,1,14H2,2H3.
What are the key properties of tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine?
tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine has a molecular weight of 495.61 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetate;S-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 143940238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).