ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate

C17H27NO2S — CID 64615017

IUPACethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
SMILESCCNC(CSCC(=O)OCC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-5-18-16(11-21-12-17(19)20-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeySCAKQDJIKAZMIU-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.76
Rot. Bonds9

About ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate

ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate (PubChem CID 64615017) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
PubChem CID64615017
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
SMILESCCNC(CSCC(=O)OCC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-5-18-16(11-21-12-17(19)20-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeySCAKQDJIKAZMIU-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
2-(cyclopentylmethylsulfanyl)-N-ethyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64626807
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
CID 64614375
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
CID 66222156
3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate (CID 64615017) is ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate is CCNC(CSCC(=O)OCC)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate?
The InChIKey is SCAKQDJIKAZMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-18-16(11-21-12-17(19)20-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16,18H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate?
ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate has a molecular weight of 309.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 64615017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).