S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride

C12H18ClNO2S — CID 122440745

IUPACS-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
SMILESCCC(=O)SCc1cccc(OCCN)c1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-2-12(14)16-9-10-4-3-5-11(8-10)15-7-6-13;/h3-5,8H,2,6-7,9,13H2,1H3;1H
InChIKeyOTGAPHOYAKBHGD-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.62
Rot. Bonds6

About S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride

S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride (PubChem CID 122440745) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride.

Molecular Properties

Compound NameS-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
PubChem CID122440745
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameS-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride
SMILESCCC(=O)SCc1cccc(OCCN)c1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-2-12(14)16-9-10-4-3-5-11(8-10)15-7-6-13;/h3-5,8H,2,6-7,9,13H2,1H3;1H
InChIKeyOTGAPHOYAKBHGD-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009
3-[[3-(2-aminoethoxy)phenyl]methylsulfanyl]-2-(methylamino)propanoic acid
CID 145491235
1-(3-butoxyphenyl)butan-2-one
CID 82161239
4-(3-ethylphenoxy)butanamide
CID 82040637
1-[3-(2-aminoethoxy)phenyl]heptan-3-ol
CID 71016113
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate
CID 137448942
6-[3-(2-aminoethoxy)phenyl]hex-1-yn-3-ol
CID 87583926
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
CID 122440582

Frequently Asked Questions

What is the IUPAC name of S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride?
The IUPAC name of S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride (CID 122440745) is S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride.
What is the SMILES notation for S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride?
The canonical SMILES for S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride is CCC(=O)SCc1cccc(OCCN)c1.Cl.
What is the InChIKey of S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride?
The InChIKey is OTGAPHOYAKBHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.ClH/c1-2-12(14)16-9-10-4-3-5-11(8-10)15-7-6-13;/h3-5,8H,2,6-7,9,13H2,1H3;1H.
What are the key properties of S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride?
S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride has a molecular weight of 275.80 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(2-aminoethoxy)phenyl]methyl] propanethioate;hydrochloride is sourced from PubChem (CID 122440745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).