methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate

C18H19NO2S — CID 86196792

IUPACmethyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(/N=C/c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C18H19NO2S/c1-3-11-22-13-17(18(20)21-2)19-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10,12,17H,1,11,13H2,2H3/b19-12+
InChIKeyFBNBRXMJPLGQFJ-XDHOZWIPSA-N
MW313.42 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate

methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate (PubChem CID 86196792) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate
PubChem CID86196792
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(/N=C/c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C18H19NO2S/c1-3-11-22-13-17(18(20)21-2)19-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10,12,17H,1,11,13H2,2H3/b19-12+
InChIKeyFBNBRXMJPLGQFJ-XDHOZWIPSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate (CID 86196792) is methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate is C=CCSCC(/N=C/c1cccc2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate?
The InChIKey is FBNBRXMJPLGQFJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-11-22-13-17(18(20)21-2)19-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10,12,17H,1,11,13H2,2H3/b19-12+.
What are the key properties of methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate?
methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate has a molecular weight of 313.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 86196792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).