6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde

C14H17FO3S — CID 18729299

IUPAC6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(C=O)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C14H17FO3S/c1-9-11(8-16)12(17-2)13(14(15)18-9)19-10-6-4-3-5-7-10/h3-9,11-14H,1-2H3
InChIKeyOZJDADJAUKMKGH-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.69
Rot. Bonds4

About 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde

6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde (PubChem CID 18729299) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
PubChem CID18729299
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(C=O)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C14H17FO3S/c1-9-11(8-16)12(17-2)13(14(15)18-9)19-10-6-4-3-5-7-10/h3-9,11-14H,1-2H3
InChIKeyOZJDADJAUKMKGH-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729297
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
1-(2-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66053052
1-(4-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66071368
1-(3-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66073090
Ethyl 2-[2-(2-fluorophenyl)sulfanylacetyl]pentanoate
CID 83049997
Ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
CID 83050090
Ethyl 2-[2-(4-fluorophenyl)sulfanylacetyl]pentanoate
CID 83050177
2-(4-Fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
CID 104868367
2-(2-Fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
CID 104868368
2-(3-Fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
CID 107135918

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde?
The IUPAC name of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde (CID 18729299) is 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde?
The canonical SMILES for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde is COC1C(C=O)C(C)OC(F)C1Sc1ccccc1.
What is the InChIKey of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde?
The InChIKey is OZJDADJAUKMKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-9-11(8-16)12(17-2)13(14(15)18-9)19-10-6-4-3-5-7-10/h3-9,11-14H,1-2H3.
What are the key properties of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde?
6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde has a molecular weight of 284.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde is sourced from PubChem (CID 18729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).