3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde

C17H12FNO2S — CID 167245166

IUPAC3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccco2)c(NSc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FNO2S/c18-13-4-6-14(7-5-13)22-19-16-10-12(11-20)3-8-15(16)17-2-1-9-21-17/h1-11,19H
InChIKeyYITCSQRHNADNLD-UHFFFAOYSA-N
MW313.35 g/mol
LogP5.02
Rot. Bonds5

About 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde

3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde (PubChem CID 167245166) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde
PubChem CID167245166
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccco2)c(NSc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FNO2S/c18-13-4-6-14(7-5-13)22-19-16-10-12(11-20)3-8-15(16)17-2-1-9-21-17/h1-11,19H
InChIKeyYITCSQRHNADNLD-UHFFFAOYSA-N
XLogP5.02
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline
CID 167245518
1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone
CID 167246085
3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde
CID 167245503
4-fluoro-N-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]benzenesulfonamide
CID 166521435
[5-bromo-2-(furan-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 168527954
N-[2-(furan-2-yl)-5-(methoxyiminomethyl)phenyl]benzenesulfonamide
CID 166521441
N-[4-(aminomethyl)-2-(furan-2-yl)phenyl]-4-fluorobenzenesulfonamide
CID 166521368
2,4-difluoro-N-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]benzenesulfonamide
CID 166521361
2-(2-fluorophenyl)furan
CID 10511186
1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
CID 82196761
2-(2,3-difluoro-4-methylphenyl)furan
CID 168528076
2-[2-fluoro-4-(trifluoromethyl)phenyl]furan
CID 168524503

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde (CID 167245166) is 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde is O=Cc1ccc(-c2ccco2)c(NSc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde?
The InChIKey is YITCSQRHNADNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-13-4-6-14(7-5-13)22-19-16-10-12(11-20)3-8-15(16)17-2-1-9-21-17/h1-11,19H.
What are the key properties of 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde?
3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde has a molecular weight of 313.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylamino]-4-(furan-2-yl)benzaldehyde is sourced from PubChem (CID 167245166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).