ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate

C12H15ClO2S — CID 20542836

IUPACethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-15-12(14)9(2)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyHJQRTTGFHOTIED-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate

ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate (PubChem CID 20542836) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
PubChem CID20542836
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-15-12(14)9(2)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyHJQRTTGFHOTIED-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
CID 114791838
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16523768
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate
CID 82177835
4-[[(2S)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]amino]benzamide
CID 8580249
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 9432487
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate (CID 20542836) is ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate is CCOC(=O)C(C)SCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate?
The InChIKey is HJQRTTGFHOTIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-3-15-12(14)9(2)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate?
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate has a molecular weight of 258.77 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 20542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).