S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H15BrO3S — CID 170823001

IUPACS-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrO3S/c1-7-3-4-9(13)5-10(7)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyRYYVKSVWUTXYAO-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.43
Rot. Bonds4

About S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823001) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823001
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC NameS-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrO3S/c1-7-3-4-9(13)5-10(7)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyRYYVKSVWUTXYAO-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823001) is S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(Br)ccc1C.
What is the InChIKey of S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is RYYVKSVWUTXYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-7-3-4-9(13)5-10(7)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3.
What are the key properties of S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 319.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).