2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one

C12H12N2O4S — CID 15867158

IUPAC2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one
SMILESCCSC1OC(=O)C=C1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c1-2-19-12-10(7-11(15)18-12)13-8-3-5-9(6-4-8)14(16)17/h3-7,12-13H,2H2,1H3
InChIKeyOUWUUNTWOOSDRA-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.53
Rot. Bonds5

About 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one

2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one (PubChem CID 15867158) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one
PubChem CID15867158
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one
SMILESCCSC1OC(=O)C=C1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c1-2-19-12-10(7-11(15)18-12)13-8-3-5-9(6-4-8)14(16)17/h3-7,12-13H,2H2,1H3
InChIKeyOUWUUNTWOOSDRA-UHFFFAOYSA-N
XLogP2.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
N-methylsulfanyl-4-nitroaniline
CID 12865053
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
N-bromo-4-nitroaniline
CID 54285277
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506
3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 87433363
4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
CID 133433897
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one?
The IUPAC name of 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one (CID 15867158) is 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one.
What is the SMILES notation for 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one?
The canonical SMILES for 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one is CCSC1OC(=O)C=C1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one?
The InChIKey is OUWUUNTWOOSDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-19-12-10(7-11(15)18-12)13-8-3-5-9(6-4-8)14(16)17/h3-7,12-13H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one?
2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one has a molecular weight of 280.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(4-nitroanilino)-2H-furan-5-one is sourced from PubChem (CID 15867158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).