[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate

C14H18O3S — CID 24972414

IUPAC[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate
SMILESCCCC(OC(C)=O)C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-4-5-13(17-11(3)15)14(16)18-12-8-6-10(2)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeyUFXVWQBGDLEPKD-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.35
Rot. Bonds5

About [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate

[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate (PubChem CID 24972414) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate
PubChem CID24972414
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate
SMILESCCCC(OC(C)=O)C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-4-5-13(17-11(3)15)14(16)18-12-8-6-10(2)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeyUFXVWQBGDLEPKD-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate (CID 24972414) is [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate is CCCC(OC(C)=O)C(=O)Sc1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate?
The InChIKey is UFXVWQBGDLEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-5-13(17-11(3)15)14(16)18-12-8-6-10(2)7-9-12/h6-9,13H,4-5H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate?
[1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate has a molecular weight of 266.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfanyl-1-oxopentan-2-yl] acetate is sourced from PubChem (CID 24972414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).