2-(3-phenylsulfanylpropyl)benzaldehyde

C16H16OS — CID 164781654

IUPAC2-(3-phenylsulfanylpropyl)benzaldehyde
SMILESO=Cc1ccccc1CCCSc1ccccc1
InChIInChI=1S/C16H16OS/c17-13-15-8-5-4-7-14(15)9-6-12-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeyUNPACZMKXKSACY-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.22
Rot. Bonds6

About 2-(3-phenylsulfanylpropyl)benzaldehyde

2-(3-phenylsulfanylpropyl)benzaldehyde (PubChem CID 164781654) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(3-phenylsulfanylpropyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-phenylsulfanylpropyl)benzaldehyde
PubChem CID164781654
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name2-(3-phenylsulfanylpropyl)benzaldehyde
SMILESO=Cc1ccccc1CCCSc1ccccc1
InChIInChI=1S/C16H16OS/c17-13-15-8-5-4-7-14(15)9-6-12-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeyUNPACZMKXKSACY-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.22
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

2-(7-bromoheptyl)benzaldehyde
CID 15617526
2-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
2-methyl-5-phenylsulfanylpentanal
CID 79224004
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
3-phenylsulfanylpropylazanium chloride
CID 70560097
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
CID 79227626

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylpropyl)benzaldehyde?
The IUPAC name of 2-(3-phenylsulfanylpropyl)benzaldehyde (CID 164781654) is 2-(3-phenylsulfanylpropyl)benzaldehyde.
What is the SMILES notation for 2-(3-phenylsulfanylpropyl)benzaldehyde?
The canonical SMILES for 2-(3-phenylsulfanylpropyl)benzaldehyde is O=Cc1ccccc1CCCSc1ccccc1.
What is the InChIKey of 2-(3-phenylsulfanylpropyl)benzaldehyde?
The InChIKey is UNPACZMKXKSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c17-13-15-8-5-4-7-14(15)9-6-12-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,13H,6,9,12H2.
What are the key properties of 2-(3-phenylsulfanylpropyl)benzaldehyde?
2-(3-phenylsulfanylpropyl)benzaldehyde has a molecular weight of 256.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylpropyl)benzaldehyde is sourced from PubChem (CID 164781654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).