methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate

C16H17NO3S — CID 139689062

IUPACmethyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate
SMILESCOC(=O)CC(Sc1ccc2ccccc2c1)C(C)=NO
InChIInChI=1S/C16H17NO3S/c1-11(17-19)15(10-16(18)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15,19H,10H2,1-2H3
InChIKeyGOCYHPVMAVVRNT-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate

methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate (PubChem CID 139689062) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate
PubChem CID139689062
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate
SMILESCOC(=O)CC(Sc1ccc2ccccc2c1)C(C)=NO
InChIInChI=1S/C16H17NO3S/c1-11(17-19)15(10-16(18)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15,19H,10H2,1-2H3
InChIKeyGOCYHPVMAVVRNT-UHFFFAOYSA-N
XLogP3.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate?
The IUPAC name of methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate (CID 139689062) is methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate.
What is the SMILES notation for methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate?
The canonical SMILES for methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate is COC(=O)CC(Sc1ccc2ccccc2c1)C(C)=NO.
What is the InChIKey of methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate?
The InChIKey is GOCYHPVMAVVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(17-19)15(10-16(18)20-2)21-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15,19H,10H2,1-2H3.
What are the key properties of methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate?
methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate has a molecular weight of 303.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate is sourced from PubChem (CID 139689062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).