methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate

C18H21NO3S — CID 57132417

IUPACmethyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate
SMILESCONC(C)=C(CCC(=O)OC)Sc1ccc2ccccc2c1
InChIInChI=1S/C18H21NO3S/c1-13(19-22-3)17(10-11-18(20)21-2)23-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyZWNGGURVKVIFJS-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.27
Rot. Bonds7

About methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate

methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate (PubChem CID 57132417) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate.

Molecular Properties

Compound Namemethyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate
PubChem CID57132417
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate
SMILESCONC(C)=C(CCC(=O)OC)Sc1ccc2ccccc2c1
InChIInChI=1S/C18H21NO3S/c1-13(19-22-3)17(10-11-18(20)21-2)23-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyZWNGGURVKVIFJS-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate?
The IUPAC name of methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate (CID 57132417) is methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate.
What is the SMILES notation for methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate?
The canonical SMILES for methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate is CONC(C)=C(CCC(=O)OC)Sc1ccc2ccccc2c1.
What is the InChIKey of methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate?
The InChIKey is ZWNGGURVKVIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(19-22-3)17(10-11-18(20)21-2)23-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate?
methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate has a molecular weight of 331.44 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate is sourced from PubChem (CID 57132417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).