methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate

C12H16N2O6S — CID 168594970

IUPACmethyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NCC(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)7-21-11-3-2-8(4-10(11)14(18)19)13-5-9(16)6-15/h2-4,9,13,15-16H,5-7H2,1H3
InChIKeyCJGDUSOVTOOGOB-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.62
Rot. Bonds8

About methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate

methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate (PubChem CID 168594970) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
PubChem CID168594970
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NCC(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)7-21-11-3-2-8(4-10(11)14(18)19)13-5-9(16)6-15/h2-4,9,13,15-16H,5-7H2,1H3
InChIKeyCJGDUSOVTOOGOB-UHFFFAOYSA-N
XLogP0.62
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
CID 169372516
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
CID 168596836
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate (CID 168594970) is methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate is COC(=O)CSc1ccc(NCC(O)CO)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate?
The InChIKey is CJGDUSOVTOOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-12(17)7-21-11-3-2-8(4-10(11)14(18)19)13-5-9(16)6-15/h2-4,9,13,15-16H,5-7H2,1H3.
What are the key properties of methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate?
methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate has a molecular weight of 316.34 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 168594970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).