N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide

C11H14N2O5S — CID 4548359

IUPACN-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-7(15)12-8-2-9(13(17)18)4-11(3-8)19-6-10(16)5-14/h2-4,10,14,16H,5-6H2,1H3,(H,12,15)
InChIKeyCGUQPNPMMZOPCX-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.00
Rot. Bonds6

About N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide

N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide (PubChem CID 4548359) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
PubChem CID4548359
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC NameN-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-7(15)12-8-2-9(13(17)18)4-11(3-8)19-6-10(16)5-14/h2-4,10,14,16H,5-6H2,1H3,(H,12,15)
InChIKeyCGUQPNPMMZOPCX-UHFFFAOYSA-N
XLogP1.00
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
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

3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
N-[3-(2-hydroxyethyl)-5-nitrophenyl]acetamide
CID 91552983
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
CID 80922757
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide?
The IUPAC name of N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide (CID 4548359) is N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide.
What is the SMILES notation for N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide?
The canonical SMILES for N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide is CC(=O)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide?
The InChIKey is CGUQPNPMMZOPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(15)12-8-2-9(13(17)18)4-11(3-8)19-6-10(16)5-14/h2-4,10,14,16H,5-6H2,1H3,(H,12,15).
What are the key properties of N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide?
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide has a molecular weight of 286.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide is sourced from PubChem (CID 4548359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).