N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide

C11H13ClFNOS — CID 169101301

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(Cl)c1)C(C)S
InChIInChI=1S/C11H13ClFNOS/c1-6(16)11(14-7(2)15)8-3-4-10(13)9(12)5-8/h3-6,11,16H,1-2H3,(H,14,15)
InChIKeyMGNUIMFJNIIYAT-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.97
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide

N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide (PubChem CID 169101301) has the molecular formula C11H13ClFNOS and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide
PubChem CID169101301
Molecular FormulaC11H13ClFNOS
Molecular Weight261.75 g/mol
Exact Mass261.04
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(Cl)c1)C(C)S
InChIInChI=1S/C11H13ClFNOS/c1-6(16)11(14-7(2)15)8-3-4-10(13)9(12)5-8/h3-6,11,16H,1-2H3,(H,14,15)
InChIKeyMGNUIMFJNIIYAT-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.97
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-[(1R)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 147274817
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide;ethane
CID 142863332
4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 123846635
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
2-chloro-2-(3-chloro-4-fluorophenyl)-N-propan-2-ylacetamide
CID 81166501
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]acetamide
CID 67575764
3-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745654
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide (CID 169101301) is N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide is CC(=O)NC(c1ccc(F)c(Cl)c1)C(C)S.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide?
The InChIKey is MGNUIMFJNIIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS/c1-6(16)11(14-7(2)15)8-3-4-10(13)9(12)5-8/h3-6,11,16H,1-2H3,(H,14,15).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide?
N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide has a molecular weight of 261.75 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-sulfanylpropyl]acetamide is sourced from PubChem (CID 169101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).