methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate

C20H26O3S — CID 155565698

IUPACmethyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1OCCCCCCCCS
InChIInChI=1S/C20H26O3S/c1-22-20(21)18-13-12-16-10-6-7-11-17(16)19(18)23-14-8-4-2-3-5-9-15-24/h6-7,10-13,24H,2-5,8-9,14-15H2,1H3
InChIKeyZFPGPUJQSZOIAX-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.28
Rot. Bonds10

About methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate

methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate (PubChem CID 155565698) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate
PubChem CID155565698
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Namemethyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1OCCCCCCCCS
InChIInChI=1S/C20H26O3S/c1-22-20(21)18-13-12-16-10-6-7-11-17(16)19(18)23-14-8-4-2-3-5-9-15-24/h6-7,10-13,24H,2-5,8-9,14-15H2,1H3
InChIKeyZFPGPUJQSZOIAX-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate (CID 155565698) is methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1OCCCCCCCCS.
What is the InChIKey of methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate?
The InChIKey is ZFPGPUJQSZOIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-22-20(21)18-13-12-16-10-6-7-11-17(16)19(18)23-14-8-4-2-3-5-9-15-24/h6-7,10-13,24H,2-5,8-9,14-15H2,1H3.
What are the key properties of methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate?
methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate has a molecular weight of 346.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 155565698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).