3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile

C14H9FN2O3S — CID 133430118

IUPAC3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(Sc2cccc(C#N)c2)c1
InChIInChI=1S/C14H9FN2O3S/c1-20-10-6-12(15)14(17(18)19)13(7-10)21-11-4-2-3-9(5-11)8-16/h2-7H,1H3
InChIKeyBYVXABGVLQVUQV-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.77
Rot. Bonds4

About 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile

3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile (PubChem CID 133430118) has the molecular formula C14H9FN2O3S and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile
PubChem CID133430118
Molecular FormulaC14H9FN2O3S
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(Sc2cccc(C#N)c2)c1
InChIInChI=1S/C14H9FN2O3S/c1-20-10-6-12(15)14(17(18)19)13(7-10)21-11-4-2-3-9(5-11)8-16/h2-7H,1H3
InChIKeyBYVXABGVLQVUQV-UHFFFAOYSA-N
XLogP3.77
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile (CID 133430118) is 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile is COc1cc(F)c([N+](=O)[O-])c(Sc2cccc(C#N)c2)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile?
The InChIKey is BYVXABGVLQVUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3S/c1-20-10-6-12(15)14(17(18)19)13(7-10)21-11-4-2-3-9(5-11)8-16/h2-7H,1H3.
What are the key properties of 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile?
3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile has a molecular weight of 304.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 133430118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).