[3-(3-methylsulfanylpropanoyl)phenyl] acetate

C12H14O3S — CID 146010603

IUPAC[3-(3-methylsulfanylpropanoyl)phenyl] acetate
SMILESCSCCC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C12H14O3S/c1-9(13)15-11-5-3-4-10(8-11)12(14)6-7-16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyYSBXFGFKALMOMX-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.55
Rot. Bonds5

About [3-(3-methylsulfanylpropanoyl)phenyl] acetate

[3-(3-methylsulfanylpropanoyl)phenyl] acetate (PubChem CID 146010603) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [3-(3-methylsulfanylpropanoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-methylsulfanylpropanoyl)phenyl] acetate
PubChem CID146010603
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[3-(3-methylsulfanylpropanoyl)phenyl] acetate
SMILESCSCCC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C12H14O3S/c1-9(13)15-11-5-3-4-10(8-11)12(14)6-7-16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyYSBXFGFKALMOMX-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.55
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

[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate
CID 10588979
methyl 3-acetyloxybenzoate
CID 577969
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
(3-butanoylphenyl) benzoate
CID 141249962
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
hydrazinyl 3-acetyloxybenzoate
CID 70292592

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylsulfanylpropanoyl)phenyl] acetate?
The IUPAC name of [3-(3-methylsulfanylpropanoyl)phenyl] acetate (CID 146010603) is [3-(3-methylsulfanylpropanoyl)phenyl] acetate.
What is the SMILES notation for [3-(3-methylsulfanylpropanoyl)phenyl] acetate?
The canonical SMILES for [3-(3-methylsulfanylpropanoyl)phenyl] acetate is CSCCC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(3-methylsulfanylpropanoyl)phenyl] acetate?
The InChIKey is YSBXFGFKALMOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(13)15-11-5-3-4-10(8-11)12(14)6-7-16-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of [3-(3-methylsulfanylpropanoyl)phenyl] acetate?
[3-(3-methylsulfanylpropanoyl)phenyl] acetate has a molecular weight of 238.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylsulfanylpropanoyl)phenyl] acetate is sourced from PubChem (CID 146010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).