4-dodecylsulfanylbenzaldehyde

C19H30OS — CID 54048765

IUPAC4-dodecylsulfanylbenzaldehyde
SMILESCCCCCCCCCCCCSc1ccc(C=O)cc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-16-21-19-14-12-18(17-20)13-15-19/h12-15,17H,2-11,16H2,1H3
InChIKeyAFNHOPNKRUSAAO-UHFFFAOYSA-N
MW306.51 g/mol
LogP6.51
Rot. Bonds13

About 4-dodecylsulfanylbenzaldehyde

4-dodecylsulfanylbenzaldehyde (PubChem CID 54048765) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is 4-dodecylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-dodecylsulfanylbenzaldehyde
PubChem CID54048765
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name4-dodecylsulfanylbenzaldehyde
SMILESCCCCCCCCCCCCSc1ccc(C=O)cc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-16-21-19-14-12-18(17-20)13-15-19/h12-15,17H,2-11,16H2,1H3
InChIKeyAFNHOPNKRUSAAO-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
4-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857081
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
3-fluoro-5-pentylsulfanylbenzaldehyde
CID 107761147
nickel;octylsulfanylbenzene
CID 157277722
4-pentylsulfanylbenzenethiol
CID 69215525
4-icosoxybenzaldehyde
CID 23127488

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanylbenzaldehyde?
The IUPAC name of 4-dodecylsulfanylbenzaldehyde (CID 54048765) is 4-dodecylsulfanylbenzaldehyde.
What is the SMILES notation for 4-dodecylsulfanylbenzaldehyde?
The canonical SMILES for 4-dodecylsulfanylbenzaldehyde is CCCCCCCCCCCCSc1ccc(C=O)cc1.
What is the InChIKey of 4-dodecylsulfanylbenzaldehyde?
The InChIKey is AFNHOPNKRUSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-16-21-19-14-12-18(17-20)13-15-19/h12-15,17H,2-11,16H2,1H3.
What are the key properties of 4-dodecylsulfanylbenzaldehyde?
4-dodecylsulfanylbenzaldehyde has a molecular weight of 306.51 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanylbenzaldehyde is sourced from PubChem (CID 54048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).