ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate

C17H27NO2S — CID 83052085

IUPACethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
SMILESCCCC(Sc1ccc(C(C)NCC)cc1)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-5-8-16(17(19)20-7-3)21-15-11-9-14(10-12-15)13(4)18-6-2/h9-13,16,18H,5-8H2,1-4H3
InChIKeySLNUBTKGIJQOBN-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.18
Rot. Bonds9

About ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate

ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate (PubChem CID 83052085) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
PubChem CID83052085
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
SMILESCCCC(Sc1ccc(C(C)NCC)cc1)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-5-8-16(17(19)20-7-3)21-15-11-9-14(10-12-15)13(4)18-6-2/h9-13,16,18H,5-8H2,1-4H3
InChIKeySLNUBTKGIJQOBN-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
methyl 2-(4-aminophenyl)sulfanylpentanoate
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ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
ethyl 2-[4-[1-(ethylamino)ethyl]phenoxy]butanoate
CID 64668116
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 107887922
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate?
The IUPAC name of ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate (CID 83052085) is ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate.
What is the SMILES notation for ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate?
The canonical SMILES for ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate is CCCC(Sc1ccc(C(C)NCC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate?
The InChIKey is SLNUBTKGIJQOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-8-16(17(19)20-7-3)21-15-11-9-14(10-12-15)13(4)18-6-2/h9-13,16,18H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate?
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate has a molecular weight of 309.48 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate is sourced from PubChem (CID 83052085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).