1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one

C17H21NO2S — CID 91384708

IUPAC1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
SMILESCSc1coc(CC(=O)CCCCCc2ccccc2)n1
InChIInChI=1S/C17H21NO2S/c1-21-17-13-20-16(18-17)12-15(19)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3
InChIKeyVOFYDFCBIHJVQA-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.31
Rot. Bonds9

About 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one

1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one (PubChem CID 91384708) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
PubChem CID91384708
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
SMILESCSc1coc(CC(=O)CCCCCc2ccccc2)n1
InChIInChI=1S/C17H21NO2S/c1-21-17-13-20-16(18-17)12-15(19)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3
InChIKeyVOFYDFCBIHJVQA-UHFFFAOYSA-N
XLogP4.31
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-2-one
CID 91490806
7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
CID 91176666
1,9-diphenylnonan-5-one
CID 23467830
1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one
CID 91589490
13-phenyltridecane-2,4-dione
CID 19792481
1-(3-hydroxyphenyl)-12-phenyldodecan-2-one
CID 86118623
15-phenylpentadecanoic acid
CID 2737151
2-methyl-9-phenylnonan-3-one
CID 58366233
potassium 15-phenylpentadecanoate
CID 23717018
2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone
CID 68990767
1-phenylheptadecan-2-one
CID 12920609
2-methyl-7-phenylheptan-3-one
CID 13129845

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one?
The IUPAC name of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one (CID 91384708) is 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one.
What is the SMILES notation for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one?
The canonical SMILES for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one is CSc1coc(CC(=O)CCCCCc2ccccc2)n1.
What is the InChIKey of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one?
The InChIKey is VOFYDFCBIHJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-21-17-13-20-16(18-17)12-15(19)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3.
What are the key properties of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one?
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one has a molecular weight of 303.43 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one is sourced from PubChem (CID 91384708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).