3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol

C10H14N2O3S — CID 80890832

IUPAC3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-11-8-5-9(12(14)15)7-10(6-8)16-4-2-3-13/h5-7,11,13H,2-4H2,1H3
InChIKeyPFTUKAYLPWZENE-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.11
Rot. Bonds6

About 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol

3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol (PubChem CID 80890832) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
PubChem CID80890832
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
SMILESCNc1cc(SCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-11-8-5-9(12(14)15)7-10(6-8)16-4-2-3-13/h5-7,11,13H,2-4H2,1H3
InChIKeyPFTUKAYLPWZENE-UHFFFAOYSA-N
XLogP2.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-(3-methyl-5-nitrophenyl)sulfanylethanol
CID 112649391
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol (CID 80890832) is 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol is CNc1cc(SCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol?
The InChIKey is PFTUKAYLPWZENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-11-8-5-9(12(14)15)7-10(6-8)16-4-2-3-13/h5-7,11,13H,2-4H2,1H3.
What are the key properties of 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol?
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol has a molecular weight of 242.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 80890832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).