2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

C15H13FN2O3S — CID 890917

IUPAC2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H13FN2O3S/c16-13-7-6-12(18(20)21)8-14(13)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,19)
InChIKeyDHRQVZNTRCSZKJ-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.61
Rot. Bonds6

About 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 890917) has the molecular formula C15H13FN2O3S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID890917
Molecular FormulaC15H13FN2O3S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H13FN2O3S/c16-13-7-6-12(18(20)21)8-14(13)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,19)
InChIKeyDHRQVZNTRCSZKJ-UHFFFAOYSA-N
XLogP3.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (CID 890917) is 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is O=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is DHRQVZNTRCSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-13-7-6-12(18(20)21)8-14(13)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,19).
What are the key properties of 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 320.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 890917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).