4-phenyl-2-phenylsulfanylbutanal

C16H16OS — CID 14224248

IUPAC4-phenyl-2-phenylsulfanylbutanal
SMILESO=CC(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16OS/c17-13-16(18-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2
InChIKeyCMQOUMFECWFTIA-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.98
Rot. Bonds6

About 4-phenyl-2-phenylsulfanylbutanal

4-phenyl-2-phenylsulfanylbutanal (PubChem CID 14224248) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-phenyl-2-phenylsulfanylbutanal.

Molecular Properties

Compound Name4-phenyl-2-phenylsulfanylbutanal
PubChem CID14224248
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name4-phenyl-2-phenylsulfanylbutanal
SMILESO=CC(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16OS/c17-13-16(18-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2
InChIKeyCMQOUMFECWFTIA-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

Benzaldehyde, p-phenylthio-
CID 71023
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
CID 162651555
2-(Benzylsulfanyl)benzaldehyde
CID 11117809
2-(Phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
CID 2526121
2,6-Diphenylthiapyran-4-one
CID 763696
S-phenyl cyclohexanecarbothioate
CID 10900146
2-(Phenylthio)benzaldehyde
CID 12340685
S-Phenyl phenylethanethioate
CID 562368
S-Phenyl 3-phenylpropanethioate
CID 570502
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-phenylsulfanylbutanal?
The IUPAC name of 4-phenyl-2-phenylsulfanylbutanal (CID 14224248) is 4-phenyl-2-phenylsulfanylbutanal.
What is the SMILES notation for 4-phenyl-2-phenylsulfanylbutanal?
The canonical SMILES for 4-phenyl-2-phenylsulfanylbutanal is O=CC(CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of 4-phenyl-2-phenylsulfanylbutanal?
The InChIKey is CMQOUMFECWFTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c17-13-16(18-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2.
What are the key properties of 4-phenyl-2-phenylsulfanylbutanal?
4-phenyl-2-phenylsulfanylbutanal has a molecular weight of 256.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-phenylsulfanylbutanal is sourced from PubChem (CID 14224248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).