3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde

C15H18OS — CID 79550608

IUPAC3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SCC2CC3CCC2C3)c1
InChIInChI=1S/C15H18OS/c16-9-12-2-1-3-15(8-12)17-10-14-7-11-4-5-13(14)6-11/h1-3,8-9,11,13-14H,4-7,10H2
InChIKeyXEJSOXKYEAYQEF-UHFFFAOYSA-N
MW246.37 g/mol
LogP4.03
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde

3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde (PubChem CID 79550608) has the molecular formula C15H18OS and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde
PubChem CID79550608
Molecular FormulaC15H18OS
Molecular Weight246.37 g/mol
Exact Mass246.11
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde
SMILESO=Cc1cccc(SCC2CC3CCC2C3)c1
InChIInChI=1S/C15H18OS/c16-9-12-2-1-3-15(8-12)17-10-14-7-11-4-5-13(14)6-11/h1-3,8-9,11,13-14H,4-7,10H2
InChIKeyXEJSOXKYEAYQEF-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 54.03
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

N-[[3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 79562442
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 79559089
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]benzaldehyde
CID 116524155
N-cyclopropyl-2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66354915
3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde
CID 66355773
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193
2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline
CID 79551804
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
3-[(4-ethylmorpholin-2-yl)methylsulfanyl]benzaldehyde
CID 79182841
3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde
CID 87281250
(1S,2R,4R)-2-[(E)-3-phenylprop-2-enyl]bicyclo[2.2.1]heptane
CID 71507650
3-(3-phenylprop-2-enylsulfanyl)benzaldehyde
CID 77126428

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde (CID 79550608) is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde is O=Cc1cccc(SCC2CC3CCC2C3)c1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde?
The InChIKey is XEJSOXKYEAYQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c16-9-12-2-1-3-15(8-12)17-10-14-7-11-4-5-13(14)6-11/h1-3,8-9,11,13-14H,4-7,10H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde?
3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde has a molecular weight of 246.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde is sourced from PubChem (CID 79550608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).