3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde

C17H18O2S — CID 60778710

IUPAC3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1cc(C)ccc1C
InChIInChI=1S/C17H18O2S/c1-12-4-5-13(2)17(8-12)20-11-15-9-14(10-18)6-7-16(15)19-3/h4-10H,11H2,1-3H3
InChIKeyBIOKGBZXMRZPIN-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.42
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde

3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 60778710) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID60778710
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1cc(C)ccc1C
InChIInChI=1S/C17H18O2S/c1-12-4-5-13(2)17(8-12)20-11-15-9-14(10-18)6-7-16(15)19-3/h4-10H,11H2,1-3H3
InChIKeyBIOKGBZXMRZPIN-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
[5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65340174
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
CID 60778594
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
CID 3345198
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde (CID 60778710) is 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1cc(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is BIOKGBZXMRZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-12-4-5-13(2)17(8-12)20-11-15-9-14(10-18)6-7-16(15)19-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde?
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 286.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 60778710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).