3-decylsulfanylbenzaldehyde

C17H26OS — CID 66356420

IUPAC3-decylsulfanylbenzaldehyde
SMILESCCCCCCCCCCSc1cccc(C=O)c1
InChIInChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)15-18/h10-12,14-15H,2-9,13H2,1H3
InChIKeyPZVRKEYCNLGBKC-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.73
Rot. Bonds11

About 3-decylsulfanylbenzaldehyde

3-decylsulfanylbenzaldehyde (PubChem CID 66356420) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-decylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-decylsulfanylbenzaldehyde
PubChem CID66356420
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name3-decylsulfanylbenzaldehyde
SMILESCCCCCCCCCCSc1cccc(C=O)c1
InChIInChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)15-18/h10-12,14-15H,2-9,13H2,1H3
InChIKeyPZVRKEYCNLGBKC-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.73
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
4-dodecylsulfanylbenzaldehyde
CID 54048765
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
3-fluoro-5-pentylsulfanylbenzaldehyde
CID 107761147
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
(E)-1-(4-aminophenyl)-3-(3-octylsulfanylphenyl)prop-2-en-1-one
CID 70379528
nickel;octylsulfanylbenzene
CID 157277722
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
CID 116627059
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443

Frequently Asked Questions

What is the IUPAC name of 3-decylsulfanylbenzaldehyde?
The IUPAC name of 3-decylsulfanylbenzaldehyde (CID 66356420) is 3-decylsulfanylbenzaldehyde.
What is the SMILES notation for 3-decylsulfanylbenzaldehyde?
The canonical SMILES for 3-decylsulfanylbenzaldehyde is CCCCCCCCCCSc1cccc(C=O)c1.
What is the InChIKey of 3-decylsulfanylbenzaldehyde?
The InChIKey is PZVRKEYCNLGBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-9-13-19-17-12-10-11-16(14-17)15-18/h10-12,14-15H,2-9,13H2,1H3.
What are the key properties of 3-decylsulfanylbenzaldehyde?
3-decylsulfanylbenzaldehyde has a molecular weight of 278.46 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylsulfanylbenzaldehyde is sourced from PubChem (CID 66356420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).