5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one

C12H14O2S — CID 142914123

IUPAC5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OCCS)cccc21
InChIInChI=1S/C12H14O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)14-7-8-15/h2-3,6,15H,1,4-5,7-8H2
InChIKeyXQXZVDFJIAEPCM-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.51
Rot. Bonds3

About 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one

5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 142914123) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID142914123
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OCCS)cccc21
InChIInChI=1S/C12H14O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)14-7-8-15/h2-3,6,15H,1,4-5,7-8H2
InChIKeyXQXZVDFJIAEPCM-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 142914123) is 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c(OCCS)cccc21.
What is the InChIKey of 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XQXZVDFJIAEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)14-7-8-15/h2-3,6,15H,1,4-5,7-8H2.
What are the key properties of 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 222.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 142914123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).