methyl 6-sulfanyloxynaphthalene-1-carboxylate

C12H10O3S — CID 143499050

IUPACmethyl 6-sulfanyloxynaphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(OS)ccc12
InChIInChI=1S/C12H10O3S/c1-14-12(13)11-4-2-3-8-7-9(15-16)5-6-10(8)11/h2-7,16H,1H3
InChIKeyWPBOGSYGXDHXAG-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.85
Rot. Bonds2

About methyl 6-sulfanyloxynaphthalene-1-carboxylate

methyl 6-sulfanyloxynaphthalene-1-carboxylate (PubChem CID 143499050) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 6-sulfanyloxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-sulfanyloxynaphthalene-1-carboxylate
PubChem CID143499050
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Namemethyl 6-sulfanyloxynaphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(OS)ccc12
InChIInChI=1S/C12H10O3S/c1-14-12(13)11-4-2-3-8-7-9(15-16)5-6-10(8)11/h2-7,16H,1H3
InChIKeyWPBOGSYGXDHXAG-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-sulfanyloxynaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methoxycarbonyloxynaphthalene-1-carboxylate
CID 22895779
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 6-(1-ethenoxyethoxy)naphthalene-1-carboxylate
CID 22895778
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
methyl 2-tetracen-5-ylbenzoate
CID 86720844
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360
methyl 2H-isoindole-4-carboxylate
CID 71773027
methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
CID 168594347
methyl acridine-1-carboxylate
CID 54560619

Frequently Asked Questions

What is the IUPAC name of methyl 6-sulfanyloxynaphthalene-1-carboxylate?
The IUPAC name of methyl 6-sulfanyloxynaphthalene-1-carboxylate (CID 143499050) is methyl 6-sulfanyloxynaphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-sulfanyloxynaphthalene-1-carboxylate?
The canonical SMILES for methyl 6-sulfanyloxynaphthalene-1-carboxylate is COC(=O)c1cccc2cc(OS)ccc12.
What is the InChIKey of methyl 6-sulfanyloxynaphthalene-1-carboxylate?
The InChIKey is WPBOGSYGXDHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-14-12(13)11-4-2-3-8-7-9(15-16)5-6-10(8)11/h2-7,16H,1H3.
What are the key properties of methyl 6-sulfanyloxynaphthalene-1-carboxylate?
methyl 6-sulfanyloxynaphthalene-1-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-sulfanyloxynaphthalene-1-carboxylate is sourced from PubChem (CID 143499050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).