methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate

C11H13NO5S — CID 78951445

IUPACmethyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-7(13)8-3-4-10(9(5-8)12(15)16)18-6-11(14)17-2/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1
InChIKeyBIYPMFWQSZMTJQ-SSDOTTSWSA-N
MW271.29 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate

methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate (PubChem CID 78951445) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
PubChem CID78951445
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-7(13)8-3-4-10(9(5-8)12(15)16)18-6-11(14)17-2/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1
InChIKeyBIYPMFWQSZMTJQ-SSDOTTSWSA-N
XLogP1.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
CID 168594970
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
CID 169372516
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate (CID 78951445) is methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate is COC(=O)CSc1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate?
The InChIKey is BIYPMFWQSZMTJQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(13)8-3-4-10(9(5-8)12(15)16)18-6-11(14)17-2/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate?
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate has a molecular weight of 271.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 78951445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).