6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate

C17H18O4S — CID 161312884

IUPAC6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
SMILESCCCOC(=O)c1ccc2cc(C(=O)OCCS)ccc2c1
InChIInChI=1S/C17H18O4S/c1-2-7-20-16(18)14-5-3-13-11-15(6-4-12(13)10-14)17(19)21-8-9-22/h3-6,10-11,22H,2,7-9H2,1H3
InChIKeyJYNYPROTKLFTTO-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.49
Rot. Bonds6

About 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate

6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate (PubChem CID 161312884) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
PubChem CID161312884
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
SMILESCCCOC(=O)c1ccc2cc(C(=O)OCCS)ccc2c1
InChIInChI=1S/C17H18O4S/c1-2-7-20-16(18)14-5-3-13-11-15(6-4-12(13)10-14)17(19)21-8-9-22/h3-6,10-11,22H,2,7-9H2,1H3
InChIKeyJYNYPROTKLFTTO-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl anthracene-2-carboxylate
CID 86199695
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
propyl 4-fluoro-3-sulfanylbenzoate
CID 107018147
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
propyl 4-butoxybenzoate
CID 43389566
propyl 3-amino-4-fluorobenzoate
CID 60834719
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
propyl 3-acetylbenzoate
CID 153251461
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738

Frequently Asked Questions

What is the IUPAC name of 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate?
The IUPAC name of 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate (CID 161312884) is 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate is CCCOC(=O)c1ccc2cc(C(=O)OCCS)ccc2c1.
What is the InChIKey of 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate?
The InChIKey is JYNYPROTKLFTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-7-20-16(18)14-5-3-13-11-15(6-4-12(13)10-14)17(19)21-8-9-22/h3-6,10-11,22H,2,7-9H2,1H3.
What are the key properties of 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate?
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate has a molecular weight of 318.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 161312884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).