3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal

C20H23FO2S — CID 59109039

IUPAC3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
SMILESCOCc1cccc(Cc2cc(F)ccc2SCC(C)(C)C=O)c1
InChIInChI=1S/C20H23FO2S/c1-20(2,13-22)14-24-19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-23-3/h4-9,11,13H,10,12,14H2,1-3H3
InChIKeyOIUBIWIOJWAJBL-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.88
Rot. Bonds8

About 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal

3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal (PubChem CID 59109039) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
PubChem CID59109039
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Name3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
SMILESCOCc1cccc(Cc2cc(F)ccc2SCC(C)(C)C=O)c1
InChIInChI=1S/C20H23FO2S/c1-20(2,13-22)14-24-19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-23-3/h4-9,11,13H,10,12,14H2,1-3H3
InChIKeyOIUBIWIOJWAJBL-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal?
The IUPAC name of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal (CID 59109039) is 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal.
What is the SMILES notation for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal?
The canonical SMILES for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal is COCc1cccc(Cc2cc(F)ccc2SCC(C)(C)C=O)c1.
What is the InChIKey of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal?
The InChIKey is OIUBIWIOJWAJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-20(2,13-22)14-24-19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-23-3/h4-9,11,13H,10,12,14H2,1-3H3.
What are the key properties of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal?
3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal has a molecular weight of 346.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal is sourced from PubChem (CID 59109039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).