3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide

C10H11FN2O3S — CID 138012759

IUPAC3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O3S/c11-9-2-1-8(13(15)16)5-7(9)6-17-4-3-10(12)14/h1-2,5H,3-4,6H2,(H2,12,14)
InChIKeyDOYJAUFJHVAQNV-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.84
Rot. Bonds6

About 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide

3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide (PubChem CID 138012759) has the molecular formula C10H11FN2O3S and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
PubChem CID138012759
Molecular FormulaC10H11FN2O3S
Molecular Weight258.27 g/mol
Exact Mass258.05
IUPAC Name3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O3S/c11-9-2-1-8(13(15)16)5-7(9)6-17-4-3-10(12)14/h1-2,5H,3-4,6H2,(H2,12,14)
InChIKeyDOYJAUFJHVAQNV-UHFFFAOYSA-N
XLogP1.84
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
CID 90126367
CID 90126367
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide?
The IUPAC name of 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide (CID 138012759) is 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide?
The canonical SMILES for 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide is NC(=O)CCSCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide?
The InChIKey is DOYJAUFJHVAQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3S/c11-9-2-1-8(13(15)16)5-7(9)6-17-4-3-10(12)14/h1-2,5H,3-4,6H2,(H2,12,14).
What are the key properties of 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide?
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide has a molecular weight of 258.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 138012759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).