ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate

C12H15ClO2S — CID 54075974

IUPACethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(CCl)cc1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)9-16-8-11-5-3-10(7-13)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyMJRNMUKOSXISFZ-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate

ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate (PubChem CID 54075974) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
PubChem CID54075974
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Nameethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(CCl)cc1
InChIInChI=1S/C12H15ClO2S/c1-2-15-12(14)9-16-8-11-5-3-10(7-13)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyMJRNMUKOSXISFZ-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
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ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773238
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 78790693
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate (CID 54075974) is ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate is CCOC(=O)CSCc1ccc(CCl)cc1.
What is the InChIKey of ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate?
The InChIKey is MJRNMUKOSXISFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-15-12(14)9-16-8-11-5-3-10(7-13)4-6-11/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate?
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate has a molecular weight of 258.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 54075974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).