S-ethyl 3-(3-methoxyphenyl)propanethioate

C12H16O2S — CID 54757271

IUPACS-ethyl 3-(3-methoxyphenyl)propanethioate
SMILESCCSC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C12H16O2S/c1-3-15-12(13)8-7-10-5-4-6-11(9-10)14-2/h4-6,9H,3,7-8H2,1-2H3
InChIKeyBUJYHOOVOOEHJD-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.91
Rot. Bonds5

About S-ethyl 3-(3-methoxyphenyl)propanethioate

S-ethyl 3-(3-methoxyphenyl)propanethioate (PubChem CID 54757271) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is S-ethyl 3-(3-methoxyphenyl)propanethioate.

Molecular Properties

Compound NameS-ethyl 3-(3-methoxyphenyl)propanethioate
PubChem CID54757271
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC NameS-ethyl 3-(3-methoxyphenyl)propanethioate
SMILESCCSC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C12H16O2S/c1-3-15-12(13)8-7-10-5-4-6-11(9-10)14-2/h4-6,9H,3,7-8H2,1-2H3
InChIKeyBUJYHOOVOOEHJD-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)heptan-4-one
CID 64502649
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
ethyl N-[3-(3-methoxyphenyl)propanoylamino]carbamate
CID 31100769
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
1-methoxy-3-propylbenzene
CID 14270128
3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 24725827
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(3-methoxyphenyl)propanethioate?
The IUPAC name of S-ethyl 3-(3-methoxyphenyl)propanethioate (CID 54757271) is S-ethyl 3-(3-methoxyphenyl)propanethioate.
What is the SMILES notation for S-ethyl 3-(3-methoxyphenyl)propanethioate?
The canonical SMILES for S-ethyl 3-(3-methoxyphenyl)propanethioate is CCSC(=O)CCc1cccc(OC)c1.
What is the InChIKey of S-ethyl 3-(3-methoxyphenyl)propanethioate?
The InChIKey is BUJYHOOVOOEHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-15-12(13)8-7-10-5-4-6-11(9-10)14-2/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of S-ethyl 3-(3-methoxyphenyl)propanethioate?
S-ethyl 3-(3-methoxyphenyl)propanethioate has a molecular weight of 224.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(3-methoxyphenyl)propanethioate is sourced from PubChem (CID 54757271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).