N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide

C10H11ClFNOS — CID 115167873

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide
SMILESO=C(CCS)NCc1cc(Cl)ccc1F
InChIInChI=1S/C10H11ClFNOS/c11-8-1-2-9(12)7(5-8)6-13-10(14)3-4-15/h1-2,5,15H,3-4,6H2,(H,13,14)
InChIKeyGGLNVUNWFFHNBF-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.42
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide

N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167873) has the molecular formula C10H11ClFNOS and a molecular weight of 247.72 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167873
Molecular FormulaC10H11ClFNOS
Molecular Weight247.72 g/mol
Exact Mass247.02
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide
SMILESO=C(CCS)NCc1cc(Cl)ccc1F
InChIInChI=1S/C10H11ClFNOS/c11-8-1-2-9(12)7(5-8)6-13-10(14)3-4-15/h1-2,5,15H,3-4,6H2,(H,13,14)
InChIKeyGGLNVUNWFFHNBF-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
CID 115176410
2-(5-chloro-2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
CID 82475017
2-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]acetic acid
CID 82479206
N-[2-(5-chloro-2-fluorophenyl)ethyl]-3-hydroxypropanamide
CID 115139327
1-benzyl-3-[(5-chloro-2-fluorophenyl)methyl]urea
CID 110775324
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
4-chloro-N-[(5-chloro-2-hydroxyphenyl)methyl]butanamide
CID 82110368
2-(5-chloro-2-fluorophenyl)-N'-methylacetohydrazide
CID 116846232
N-tert-butyl-2-[(5-chloro-2-fluorophenyl)methylamino]acetamide
CID 115761650
3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]propanamide
CID 41499879
1-(5-chloro-2-fluorophenyl)-N-(chloromethyl)methanamine
CID 115263054

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide (CID 115167873) is N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide is O=C(CCS)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is GGLNVUNWFFHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNOS/c11-8-1-2-9(12)7(5-8)6-13-10(14)3-4-15/h1-2,5,15H,3-4,6H2,(H,13,14).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide?
N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 247.72 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).