2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran

C16H13NO3S — CID 14593090

IUPAC2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
SMILESCCSc1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c1-2-21-14-6-3-11(4-7-14)16-10-12-9-13(17(18)19)5-8-15(12)20-16/h3-10H,2H2,1H3
InChIKeyILYFESONHJZYND-UHFFFAOYSA-N
MW299.35 g/mol
LogP5.12
Rot. Bonds4

About 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran

2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran (PubChem CID 14593090) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
PubChem CID14593090
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
SMILESCCSc1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H13NO3S/c1-2-21-14-6-3-11(4-7-14)16-10-12-9-13(17(18)19)5-8-15(12)20-16/h3-10H,2H2,1H3
InChIKeyILYFESONHJZYND-UHFFFAOYSA-N
XLogP5.12
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.35
LogP ≤ 55.12
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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Related Compounds

2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
2-(4-nitrophenyl)-1-benzofuran
CID 638459
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
CID 177419500
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 137155312
3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one
CID 3136065
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran
CID 177413849

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran (CID 14593090) is 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran is CCSc1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran?
The InChIKey is ILYFESONHJZYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-21-14-6-3-11(4-7-14)16-10-12-9-13(17(18)19)5-8-15(12)20-16/h3-10H,2H2,1H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran?
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran has a molecular weight of 299.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran is sourced from PubChem (CID 14593090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).