3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol

C10H14N2O4S — CID 80895510

IUPAC3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
SMILESCNc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-11-7-2-8(12(15)16)4-10(3-7)17-6-9(14)5-13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyAJMSGIKQDWJSCX-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.08
Rot. Bonds6

About 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol

3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol (PubChem CID 80895510) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
PubChem CID80895510
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
SMILESCNc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-11-7-2-8(12(15)16)4-10(3-7)17-6-9(14)5-13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyAJMSGIKQDWJSCX-UHFFFAOYSA-N
XLogP1.08
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.08
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

N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol (CID 80895510) is 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol is CNc1cc(SCC(O)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol?
The InChIKey is AJMSGIKQDWJSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-11-7-2-8(12(15)16)4-10(3-7)17-6-9(14)5-13/h2-4,9,11,13-14H,5-6H2,1H3.
What are the key properties of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol?
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol has a molecular weight of 258.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80895510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).