2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione

C12H14O2S — CID 19073813

IUPAC2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione
SMILESCOC1=C(OC)C(=S)C2=CC=CCC2C1
InChIInChI=1S/C12H14O2S/c1-13-10-7-8-5-3-4-6-9(8)12(15)11(10)14-2/h3-4,6,8H,5,7H2,1-2H3
InChIKeySVBJMBQLUVMYQM-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.77
Rot. Bonds2

About 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione

2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione (PubChem CID 19073813) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione.

Molecular Properties

Compound Name2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione
PubChem CID19073813
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione
SMILESCOC1=C(OC)C(=S)C2=CC=CCC2C1
InChIInChI=1S/C12H14O2S/c1-13-10-7-8-5-3-4-6-9(8)12(15)11(10)14-2/h3-4,6,8H,5,7H2,1-2H3
InChIKeySVBJMBQLUVMYQM-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione?
The IUPAC name of 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione (CID 19073813) is 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione.
What is the SMILES notation for 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione?
The canonical SMILES for 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione is COC1=C(OC)C(=S)C2=CC=CCC2C1.
What is the InChIKey of 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione?
The InChIKey is SVBJMBQLUVMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-13-10-7-8-5-3-4-6-9(8)12(15)11(10)14-2/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione?
2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione has a molecular weight of 222.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-4a,5-dihydro-4H-naphthalene-1-thione is sourced from PubChem (CID 19073813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).