2-nitro-5-(phenylsulfanylmethyl)thiophene

C11H9NO2S2 — CID 12931823

IUPAC2-nitro-5-(phenylsulfanylmethyl)thiophene
SMILESO=[N+]([O-])c1ccc(CSc2ccccc2)s1
InChIInChI=1S/C11H9NO2S2/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHRDNKASCJJYGSI-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.95
Rot. Bonds4

About 2-nitro-5-(phenylsulfanylmethyl)thiophene

2-nitro-5-(phenylsulfanylmethyl)thiophene (PubChem CID 12931823) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-nitro-5-(phenylsulfanylmethyl)thiophene.

Molecular Properties

Compound Name2-nitro-5-(phenylsulfanylmethyl)thiophene
PubChem CID12931823
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name2-nitro-5-(phenylsulfanylmethyl)thiophene
SMILESO=[N+]([O-])c1ccc(CSc2ccccc2)s1
InChIInChI=1S/C11H9NO2S2/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHRDNKASCJJYGSI-UHFFFAOYSA-N
XLogP3.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(phenylsulfanylmethyl)thiophene?
The IUPAC name of 2-nitro-5-(phenylsulfanylmethyl)thiophene (CID 12931823) is 2-nitro-5-(phenylsulfanylmethyl)thiophene.
What is the SMILES notation for 2-nitro-5-(phenylsulfanylmethyl)thiophene?
The canonical SMILES for 2-nitro-5-(phenylsulfanylmethyl)thiophene is O=[N+]([O-])c1ccc(CSc2ccccc2)s1.
What is the InChIKey of 2-nitro-5-(phenylsulfanylmethyl)thiophene?
The InChIKey is HRDNKASCJJYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-nitro-5-(phenylsulfanylmethyl)thiophene?
2-nitro-5-(phenylsulfanylmethyl)thiophene has a molecular weight of 251.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(phenylsulfanylmethyl)thiophene is sourced from PubChem (CID 12931823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).