3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde

C14H20O3S — CID 165123507

IUPAC3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1SCCC(C)C
InChIInChI=1S/C14H20O3S/c1-10(2)5-6-18-14-12(16-3)7-11(9-15)8-13(14)17-4/h7-10H,5-6H2,1-4H3
InChIKeyNFGDHOUGHRJZAD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.65
Rot. Bonds7

About 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde

3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde (PubChem CID 165123507) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde
PubChem CID165123507
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1SCCC(C)C
InChIInChI=1S/C14H20O3S/c1-10(2)5-6-18-14-12(16-3)7-11(9-15)8-13(14)17-4/h7-10H,5-6H2,1-4H3
InChIKeyNFGDHOUGHRJZAD-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.65
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

4-(4-hydroxybutylsulfanyl)-3,5-dimethoxybenzaldehyde
CID 165123531
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde
CID 118864224
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
2-[2-(4-chlorophenyl)ethylsulfanyl]-5-formyl-3-methoxybenzonitrile
CID 57085365
4-but-3-en-2-yloxy-3,5-dimethoxybenzaldehyde
CID 148626263
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
CID 172603927
2-(4-formyl-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112243
5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde
CID 139257468
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde?
The IUPAC name of 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde (CID 165123507) is 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde.
What is the SMILES notation for 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde?
The canonical SMILES for 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde is COc1cc(C=O)cc(OC)c1SCCC(C)C.
What is the InChIKey of 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde?
The InChIKey is NFGDHOUGHRJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10(2)5-6-18-14-12(16-3)7-11(9-15)8-13(14)17-4/h7-10H,5-6H2,1-4H3.
What are the key properties of 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde?
3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde has a molecular weight of 268.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-(3-methylbutylsulfanyl)benzaldehyde is sourced from PubChem (CID 165123507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).