(2-phenylsulfanyl-5-propanoylphenyl) acetate

C17H16O3S — CID 74764464

IUPAC(2-phenylsulfanyl-5-propanoylphenyl) acetate
SMILESCCC(=O)c1ccc(Sc2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C17H16O3S/c1-3-15(19)13-9-10-17(16(11-13)20-12(2)18)21-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyFBMRXCNIORYUAP-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.36
Rot. Bonds5

About (2-phenylsulfanyl-5-propanoylphenyl) acetate

(2-phenylsulfanyl-5-propanoylphenyl) acetate (PubChem CID 74764464) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2-phenylsulfanyl-5-propanoylphenyl) acetate.

Molecular Properties

Compound Name(2-phenylsulfanyl-5-propanoylphenyl) acetate
PubChem CID74764464
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(2-phenylsulfanyl-5-propanoylphenyl) acetate
SMILESCCC(=O)c1ccc(Sc2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C17H16O3S/c1-3-15(19)13-9-10-17(16(11-13)20-12(2)18)21-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyFBMRXCNIORYUAP-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
CID 14279620
[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate
CID 10026199
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575
(5-butanoyl-2-methylphenyl) acetate
CID 143787164
methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
CID 86050884
1-phenyl(111C)propan-1-one
CID 11159350
1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870
(2-phenacyloxyphenyl) acetate
CID 2303836
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
methane;1-phenylpropan-1-one
CID 67638055
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
1-phenylpropan-1-one;zirconium
CID 173295106

Frequently Asked Questions

What is the IUPAC name of (2-phenylsulfanyl-5-propanoylphenyl) acetate?
The IUPAC name of (2-phenylsulfanyl-5-propanoylphenyl) acetate (CID 74764464) is (2-phenylsulfanyl-5-propanoylphenyl) acetate.
What is the SMILES notation for (2-phenylsulfanyl-5-propanoylphenyl) acetate?
The canonical SMILES for (2-phenylsulfanyl-5-propanoylphenyl) acetate is CCC(=O)c1ccc(Sc2ccccc2)c(OC(C)=O)c1.
What is the InChIKey of (2-phenylsulfanyl-5-propanoylphenyl) acetate?
The InChIKey is FBMRXCNIORYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-15(19)13-9-10-17(16(11-13)20-12(2)18)21-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of (2-phenylsulfanyl-5-propanoylphenyl) acetate?
(2-phenylsulfanyl-5-propanoylphenyl) acetate has a molecular weight of 300.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylsulfanyl-5-propanoylphenyl) acetate is sourced from PubChem (CID 74764464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).