N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

C11H13ClFNOS — CID 2804916

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOS/c1-8(15)14-5-6-16-7-9-10(12)3-2-4-11(9)13/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyVPBVXXZJXQQZHN-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.85
Rot. Bonds5

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2804916) has the molecular formula C11H13ClFNOS and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2804916
Molecular FormulaC11H13ClFNOS
Molecular Weight261.75 g/mol
Exact Mass261.04
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOS/c1-8(15)14-5-6-16-7-9-10(12)3-2-4-11(9)13/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyVPBVXXZJXQQZHN-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Orbencarb
CID 36867
2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
2-(2-Chlorophenyl)-1,3-thiazolidin-4-one
CID 3121283
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-phenylpropanamide
CID 2210668
3-(2-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2251340
2-(2-Chlorophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 2872214
3-[(3-chlorobenzyl)thio]-N-(2-cyclohex-1-en-1-ylethyl)propanamide
CID 4219378
3-[(2-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
2-((Bis(4-chlorophenyl)methyl)thio)-N-propylacetamide
CID 76332748

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 2804916) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is CC(=O)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is VPBVXXZJXQQZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS/c1-8(15)14-5-6-16-7-9-10(12)3-2-4-11(9)13/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 261.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2804916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).