4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile

C12H8N2O3S — CID 5077347

IUPAC4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3S/c13-7-9-3-4-12(11(6-9)14(15)16)18-8-10-2-1-5-17-10/h1-6H,8H2
InChIKeyAUCHKDCUUYCKCH-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.35
Rot. Bonds4

About 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile

4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile (PubChem CID 5077347) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
PubChem CID5077347
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3S/c13-7-9-3-4-12(11(6-9)14(15)16)18-8-10-2-1-5-17-10/h1-6H,8H2
InChIKeyAUCHKDCUUYCKCH-UHFFFAOYSA-N
XLogP3.35
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865832
3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
CID 170874939
2-(5-cyano-2-nitroanilino)-N-(furan-2-ylmethyl)propanamide
CID 122143368
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523
4-amino-3-nitrobenzonitrile
CID 595901
3-[2-(furan-2-ylmethylsulfanyl)-5-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170866025
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
CID 2740699
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile (CID 5077347) is 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile is N#Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile?
The InChIKey is AUCHKDCUUYCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c13-7-9-3-4-12(11(6-9)14(15)16)18-8-10-2-1-5-17-10/h1-6H,8H2.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile?
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile has a molecular weight of 260.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile is sourced from PubChem (CID 5077347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).