S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate

C11H13NO5S — CID 170822033

IUPACS-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5S/c1-7(13)18-6-10(14)11(15)8-3-2-4-9(5-8)12(16)17/h2-5,10-11,14-15H,6H2,1H3
InChIKeyCRPPMZIOYOLFAI-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.27
Rot. Bonds5

About S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate (PubChem CID 170822033) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
PubChem CID170822033
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC NameS-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5S/c1-7(13)18-6-10(14)11(15)8-3-2-4-9(5-8)12(16)17/h2-5,10-11,14-15H,6H2,1H3
InChIKeyCRPPMZIOYOLFAI-UHFFFAOYSA-N
XLogP1.27
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate (CID 170822033) is S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate?
The InChIKey is CRPPMZIOYOLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(13)18-6-10(14)11(15)8-3-2-4-9(5-8)12(16)17/h2-5,10-11,14-15H,6H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate has a molecular weight of 271.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate is sourced from PubChem (CID 170822033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).