S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate

C12H14N2O3S — CID 170821914

IUPACS-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(N)c1C#N
InChIInChI=1S/C12H14N2O3S/c1-7(15)18-6-11(16)12(17)8-3-2-4-10(14)9(8)5-13/h2-4,11-12,16-17H,6,14H2,1H3
InChIKeyLUBDERNOIMSMTC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.81
Rot. Bonds4

About S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821914) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821914
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameS-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(N)c1C#N
InChIInChI=1S/C12H14N2O3S/c1-7(15)18-6-11(16)12(17)8-3-2-4-10(14)9(8)5-13/h2-4,11-12,16-17H,6,14H2,1H3
InChIKeyLUBDERNOIMSMTC-UHFFFAOYSA-N
XLogP0.81
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
CID 171857933
2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile
CID 171881237
S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821588
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821914) is S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(N)c1C#N.
What is the InChIKey of S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is LUBDERNOIMSMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7(15)18-6-11(16)12(17)8-3-2-4-10(14)9(8)5-13/h2-4,11-12,16-17H,6,14H2,1H3.
What are the key properties of S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 266.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).