ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate

C14H18O3S — CID 117420309

IUPACethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C14H18O3S/c1-2-17-14(16)13(15)11-5-7-12(8-6-11)18-9-10-3-4-10/h5-8,10,13,15H,2-4,9H2,1H3
InChIKeyOTZNEXWQQWFKMD-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate

ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate (PubChem CID 117420309) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
PubChem CID117420309
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C14H18O3S/c1-2-17-14(16)13(15)11-5-7-12(8-6-11)18-9-10-3-4-10/h5-8,10,13,15H,2-4,9H2,1H3
InChIKeyOTZNEXWQQWFKMD-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate
CID 141161834
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
CID 117317153
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol
CID 117318803
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate (CID 117420309) is ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(SCC2CC2)cc1.
What is the InChIKey of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate?
The InChIKey is OTZNEXWQQWFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-2-17-14(16)13(15)11-5-7-12(8-6-11)18-9-10-3-4-10/h5-8,10,13,15H,2-4,9H2,1H3.
What are the key properties of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate?
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate has a molecular weight of 266.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117420309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).