2-[(2-benzoylphenyl)sulfanylmethyl]butanal

C18H18O2S — CID 22325223

IUPAC2-[(2-benzoylphenyl)sulfanylmethyl]butanal
SMILESCCC(C=O)CSc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-2-14(12-19)13-21-17-11-7-6-10-16(17)18(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3
InChIKeyKUKRUCOSBIJPJE-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.23
Rot. Bonds7

About 2-[(2-benzoylphenyl)sulfanylmethyl]butanal

2-[(2-benzoylphenyl)sulfanylmethyl]butanal (PubChem CID 22325223) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(2-benzoylphenyl)sulfanylmethyl]butanal.

Molecular Properties

Compound Name2-[(2-benzoylphenyl)sulfanylmethyl]butanal
PubChem CID22325223
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[(2-benzoylphenyl)sulfanylmethyl]butanal
SMILESCCC(C=O)CSc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-2-14(12-19)13-21-17-11-7-6-10-16(17)18(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3
InChIKeyKUKRUCOSBIJPJE-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
[2-(2-ethylphenyl)sulfanylphenyl]-phenylmethanone
CID 174908112
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
diphenylmethanone;propanal
CID 159329764
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
sodium;(2-ethylphenyl)-phenylmethanone;hydride
CID 175475173
(4-methoxyphenyl)-[2-(sulfanylmethylsulfanyl)phenyl]methanone
CID 102300318
(2S)-2-(2-benzoylanilino)propanal
CID 90887440
(4-chlorophenyl)-[2-(sulfanylmethylsulfanyl)phenyl]methanone
CID 102300317
[2,3-di(butan-2-yl)phenyl]-phenylmethanone
CID 67337548
methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal
CID 142985170

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoylphenyl)sulfanylmethyl]butanal?
The IUPAC name of 2-[(2-benzoylphenyl)sulfanylmethyl]butanal (CID 22325223) is 2-[(2-benzoylphenyl)sulfanylmethyl]butanal.
What is the SMILES notation for 2-[(2-benzoylphenyl)sulfanylmethyl]butanal?
The canonical SMILES for 2-[(2-benzoylphenyl)sulfanylmethyl]butanal is CCC(C=O)CSc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-benzoylphenyl)sulfanylmethyl]butanal?
The InChIKey is KUKRUCOSBIJPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-14(12-19)13-21-17-11-7-6-10-16(17)18(20)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3.
What are the key properties of 2-[(2-benzoylphenyl)sulfanylmethyl]butanal?
2-[(2-benzoylphenyl)sulfanylmethyl]butanal has a molecular weight of 298.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoylphenyl)sulfanylmethyl]butanal is sourced from PubChem (CID 22325223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).