(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate

C15H20O3S — CID 537354

IUPAC(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H20O3S/c1-11(16)18-14(13(17)10-15(2,3)4)19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3
InChIKeyVRLSTJBDJZWBRJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.67
Rot. Bonds5

About (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate

(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate (PubChem CID 537354) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate
PubChem CID537354
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate
SMILESCC(=O)OC(Sc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H20O3S/c1-11(16)18-14(13(17)10-15(2,3)4)19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3
InChIKeyVRLSTJBDJZWBRJ-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Acetic acid 1-(p-tolylsulfanylcarbonyl)-butyl ester
CID 24972414
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Ethyl (3-cyclohexen-1-ylmethoxy)(phenylthio)acetate
CID 374573
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
Ethyl 3-[(4-fluorophenyl)sulfanyl]-2,4-dioxopentanoate
CID 60012172

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate?
The IUPAC name of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate (CID 537354) is (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate.
What is the SMILES notation for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate?
The canonical SMILES for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate is CC(=O)OC(Sc1ccccc1)C(=O)CC(C)(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate?
The InChIKey is VRLSTJBDJZWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11(16)18-14(13(17)10-15(2,3)4)19-12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3.
What are the key properties of (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate?
(4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate has a molecular weight of 280.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxo-1-phenylsulfanylpentyl) acetate is sourced from PubChem (CID 537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).