1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene

C10H13NO3S — CID 69497659

IUPAC1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
SMILESCOSCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-8(7-15-14-2)9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyRFSQKDXQVGIHBS-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.99
Rot. Bonds5

About 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene

1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene (PubChem CID 69497659) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
PubChem CID69497659
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
SMILESCOSCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-8(7-15-14-2)9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyRFSQKDXQVGIHBS-UHFFFAOYSA-N
XLogP2.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene?
The IUPAC name of 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene (CID 69497659) is 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene.
What is the SMILES notation for 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene?
The canonical SMILES for 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene is COSCC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene?
The InChIKey is RFSQKDXQVGIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8(7-15-14-2)9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene?
1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene has a molecular weight of 227.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene is sourced from PubChem (CID 69497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).