ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane

C20H28O3S — CID 145113229

IUPACethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane
SMILESCC.CCC.COc1cc(C=O)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C15H14O3S.C3H8.C2H6/c1-11-3-6-13(7-4-11)19-18-14-8-5-12(10-16)9-15(14)17-2;1-3-2;1-2/h3-10H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyBNOBSIDCNRFOMQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP6.34
Rot. Bonds5

About ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane

ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane (PubChem CID 145113229) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane.

Molecular Properties

Compound Nameethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane
PubChem CID145113229
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Nameethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane
SMILESCC.CCC.COc1cc(C=O)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C15H14O3S.C3H8.C2H6/c1-11-3-6-13(7-4-11)19-18-14-8-5-12(10-16)9-15(14)17-2;1-3-2;1-2/h3-10H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyBNOBSIDCNRFOMQ-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3-methoxy-4-(4-methylanilino)benzaldehyde
CID 53465734

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane?
The IUPAC name of ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane (CID 145113229) is ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane.
What is the SMILES notation for ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane?
The canonical SMILES for ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane is CC.CCC.COc1cc(C=O)ccc1OSc1ccc(C)cc1.
What is the InChIKey of ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane?
The InChIKey is BNOBSIDCNRFOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S.C3H8.C2H6/c1-11-3-6-13(7-4-11)19-18-14-8-5-12(10-16)9-15(14)17-2;1-3-2;1-2/h3-10H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane?
ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane has a molecular weight of 348.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane is sourced from PubChem (CID 145113229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).