4-(sulfanylmethoxy)naphthalene-1-carbaldehyde

C12H10O2S — CID 88819340

IUPAC4-(sulfanylmethoxy)naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(OCS)c2ccccc12
InChIInChI=1S/C12H10O2S/c13-7-9-5-6-12(14-8-15)11-4-2-1-3-10(9)11/h1-7,15H,8H2
InChIKeyGAKJQXOLGATHFR-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.92
Rot. Bonds3

About 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde

4-(sulfanylmethoxy)naphthalene-1-carbaldehyde (PubChem CID 88819340) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(sulfanylmethoxy)naphthalene-1-carbaldehyde
PubChem CID88819340
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name4-(sulfanylmethoxy)naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(OCS)c2ccccc12
InChIInChI=1S/C12H10O2S/c13-7-9-5-6-12(14-8-15)11-4-2-1-3-10(9)11/h1-7,15H,8H2
InChIKeyGAKJQXOLGATHFR-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(oxiran-2-ylmethoxy)naphthalene-1-carbaldehyde
CID 22999320
(4-formylnaphthalen-1-yl) acetate
CID 15584813
4-[(3-chloro-4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
CID 87502246
4-[3-(4-formylnaphthalen-1-yl)propyl]naphthalene-1-carbaldehyde
CID 101016058
8-phenylmethoxypyrene-1-carbaldehyde
CID 19738636
4-(2-methoxyethoxy)anthracene-1-carbaldehyde
CID 19738626
2,3-bis(2-fluoroethoxy)benzaldehyde
CID 15058684
4-phenylnaphthalene-1-carbaldehyde
CID 15050889
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
2,3-bis(2,2,2-trifluoroethoxy)benzaldehyde
CID 154667088
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279
naphthalene-1-carbaldehyde;zinc
CID 88790891

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde?
The IUPAC name of 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde (CID 88819340) is 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde is O=Cc1ccc(OCS)c2ccccc12.
What is the InChIKey of 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde?
The InChIKey is GAKJQXOLGATHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-7-9-5-6-12(14-8-15)11-4-2-1-3-10(9)11/h1-7,15H,8H2.
What are the key properties of 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde?
4-(sulfanylmethoxy)naphthalene-1-carbaldehyde has a molecular weight of 218.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethoxy)naphthalene-1-carbaldehyde is sourced from PubChem (CID 88819340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).