1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene

C10H13NO3S — CID 134876180

IUPAC1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene
SMILESCSCOC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-8(14-7-15-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyFNCBOXIMYQWZNK-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene

1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene (PubChem CID 134876180) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene
PubChem CID134876180
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene
SMILESCSCOC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-8(14-7-15-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyFNCBOXIMYQWZNK-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene (CID 134876180) is 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene is CSCOC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene?
The InChIKey is FNCBOXIMYQWZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8(14-7-15-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[1-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene?
1-[1-(methylsulfanylmethoxy)ethyl]-4-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-(methylsulfanylmethoxy)ethyl]-4-nitrobenzene is sourced from PubChem (CID 134876180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).