S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H14BrNO3S — CID 170823031

IUPACS-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Br)ccc1N
InChIInChI=1S/C11H14BrNO3S/c1-6(14)17-5-10(15)11(16)8-4-7(12)2-3-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyXLTSZDSASFQVND-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.71
Rot. Bonds4

About S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823031) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823031
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC NameS-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Br)ccc1N
InChIInChI=1S/C11H14BrNO3S/c1-6(14)17-5-10(15)11(16)8-4-7(12)2-3-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3
InChIKeyXLTSZDSASFQVND-UHFFFAOYSA-N
XLogP1.71
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
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-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823031) is S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(Br)ccc1N.
What is the InChIKey of S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is XLTSZDSASFQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-6(14)17-5-10(15)11(16)8-4-7(12)2-3-9(8)13/h2-4,10-11,15-16H,5,13H2,1H3.
What are the key properties of S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 320.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).