S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate

C18H29NO5S — CID 145373394

IUPACS-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate
SMILESNCCOCCOCCOCCOCCC(=O)SCc1ccccc1
InChIInChI=1S/C18H29NO5S/c19-7-9-22-11-13-24-15-14-23-12-10-21-8-6-18(20)25-16-17-4-2-1-3-5-17/h1-5H,6-16,19H2
InChIKeyBAPPGQAQXDQOOI-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.86
Rot. Bonds16

About S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate

S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate (PubChem CID 145373394) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate.

Molecular Properties

Compound NameS-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate
PubChem CID145373394
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC NameS-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate
SMILESNCCOCCOCCOCCOCCC(=O)SCc1ccccc1
InChIInChI=1S/C18H29NO5S/c19-7-9-22-11-13-24-15-14-23-12-10-21-8-6-18(20)25-16-17-4-2-1-3-5-17/h1-5H,6-16,19H2
InChIKeyBAPPGQAQXDQOOI-UHFFFAOYSA-N
XLogP1.86
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethoxy)-N-phenylmethoxypropanamide
CID 130524558
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
CID 24836638
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 119058379
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53433573
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 122361149

Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate?
The IUPAC name of S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate (CID 145373394) is S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate.
What is the SMILES notation for S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate?
The canonical SMILES for S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate is NCCOCCOCCOCCOCCC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate?
The InChIKey is BAPPGQAQXDQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c19-7-9-22-11-13-24-15-14-23-12-10-21-8-6-18(20)25-16-17-4-2-1-3-5-17/h1-5H,6-16,19H2.
What are the key properties of S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate?
S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate has a molecular weight of 371.50 g/mol, XLogP of 1.86, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate is sourced from PubChem (CID 145373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).