2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde

C13H12OS — CID 145113291

IUPAC2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1=CCCC=C1
InChIInChI=1S/C13H12OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h2,4-10H,1,3H2
InChIKeyIBJBZXJGYKZHKL-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.83
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde

2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde (PubChem CID 145113291) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde
PubChem CID145113291
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1=CCCC=C1
InChIInChI=1S/C13H12OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h2,4-10H,1,3H2
InChIKeyIBJBZXJGYKZHKL-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
2-cyclobutylsulfanylbenzaldehyde
CID 84664309
acetaldehyde;2-methylcyclohexa-1,3-diene
CID 144635088
(2-formylphenyl) thiocyanate
CID 3613564
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842
3-cyclohexa-1,5-dien-1-yl-2-hydroxybenzaldehyde;ethane
CID 153350231
2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
CID 63803584
2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926336
2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802069
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802023
3-(2-formylphenyl)sulfanylbenzoic acid
CID 15132124
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzaldehyde
CID 102926074

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde (CID 145113291) is 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde is O=Cc1ccccc1SC1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde?
The InChIKey is IBJBZXJGYKZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h2,4-10H,1,3H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde?
2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde has a molecular weight of 216.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde is sourced from PubChem (CID 145113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).