(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate

C13H19NO3S — CID 66216968

IUPAC(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate
SMILESCCOc1ccc(OC(=O)CSCC(C)N)cc1
InChIInChI=1S/C13H19NO3S/c1-3-16-11-4-6-12(7-5-11)17-13(15)9-18-8-10(2)14/h4-7,10H,3,8-9,14H2,1-2H3
InChIKeyXDKMRUASHUUSJW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.07
Rot. Bonds7

About (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate

(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate (PubChem CID 66216968) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate
PubChem CID66216968
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate
SMILESCCOc1ccc(OC(=O)CSCC(C)N)cc1
InChIInChI=1S/C13H19NO3S/c1-3-16-11-4-6-12(7-5-11)17-13(15)9-18-8-10(2)14/h4-7,10H,3,8-9,14H2,1-2H3
InChIKeyXDKMRUASHUUSJW-UHFFFAOYSA-N
XLogP2.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate
CID 79410220
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-ethylamino]acetic acid
CID 61011460
(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
CID 115966761
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate?
The IUPAC name of (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate (CID 66216968) is (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate.
What is the SMILES notation for (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate?
The canonical SMILES for (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate is CCOc1ccc(OC(=O)CSCC(C)N)cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate?
The InChIKey is XDKMRUASHUUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-16-11-4-6-12(7-5-11)17-13(15)9-18-8-10(2)14/h4-7,10H,3,8-9,14H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate?
(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate has a molecular weight of 269.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate is sourced from PubChem (CID 66216968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).