4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde

C12H12OS — CID 18976444

IUPAC4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde
SMILESCOc1ccc(C=S)c2c1C=CCC2
InChIInChI=1S/C12H12OS/c1-13-12-7-6-9(8-14)10-4-2-3-5-11(10)12/h3,5-8H,2,4H2,1H3
InChIKeyCEMMDPHXRYFVEF-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.00
Rot. Bonds2

About 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde

4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde (PubChem CID 18976444) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde.

Molecular Properties

Compound Name4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde
PubChem CID18976444
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde
SMILESCOc1ccc(C=S)c2c1C=CCC2
InChIInChI=1S/C12H12OS/c1-13-12-7-6-9(8-14)10-4-2-3-5-11(10)12/h3,5-8H,2,4H2,1H3
InChIKeyCEMMDPHXRYFVEF-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde?
The IUPAC name of 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde (CID 18976444) is 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde.
What is the SMILES notation for 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde?
The canonical SMILES for 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde is COc1ccc(C=S)c2c1C=CCC2.
What is the InChIKey of 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde?
The InChIKey is CEMMDPHXRYFVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-13-12-7-6-9(8-14)10-4-2-3-5-11(10)12/h3,5-8H,2,4H2,1H3.
What are the key properties of 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde?
4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde has a molecular weight of 204.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7,8-dihydronaphthalene-1-carbothialdehyde is sourced from PubChem (CID 18976444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).