3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal

C23H22O2S — CID 143030464

IUPAC3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
SMILESCOc1ccc(C(SCCC=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-25-22-15-13-21(14-16-22)23(26-18-8-17-24,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-17H,8,18H2,1H3
InChIKeyQQJWBUDYKJBHOD-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.31
Rot. Bonds8

About 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal

3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal (PubChem CID 143030464) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
PubChem CID143030464
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
SMILESCOc1ccc(C(SCCC=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-25-22-15-13-21(14-16-22)23(26-18-8-17-24,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-17H,8,18H2,1H3
InChIKeyQQJWBUDYKJBHOD-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520
1-methoxy-4-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxysulfanyl-diphenylmethyl]benzene
CID 66864456
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 170946196
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
[bis(4-methoxyphenyl)-phenylmethyl]-λ2-stannane
CID 174814552
(4-methoxyphenyl)-diphenylmethanamine
CID 21477757
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
1-methoxy-4-[nitroso(diphenyl)methyl]benzene
CID 88893098
anisole;butane;2,2-dimethylpropanal
CID 142135610

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal?
The IUPAC name of 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal (CID 143030464) is 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal.
What is the SMILES notation for 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal?
The canonical SMILES for 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal is COc1ccc(C(SCCC=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal?
The InChIKey is QQJWBUDYKJBHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-25-22-15-13-21(14-16-22)23(26-18-8-17-24,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-17H,8,18H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal?
3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal has a molecular weight of 362.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal is sourced from PubChem (CID 143030464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).