2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide

C12H13ClFNOS — CID 2227649

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSCc1c(F)cccc1Cl)NC1CC1
InChIInChI=1S/C12H13ClFNOS/c13-10-2-1-3-11(14)9(10)6-17-7-12(16)15-8-4-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyBOIAUQDXBFERRS-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.99
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide (PubChem CID 2227649) has the molecular formula C12H13ClFNOS and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide
PubChem CID2227649
Molecular FormulaC12H13ClFNOS
Molecular Weight273.76 g/mol
Exact Mass273.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSCc1c(F)cccc1Cl)NC1CC1
InChIInChI=1S/C12H13ClFNOS/c13-10-2-1-3-11(14)9(10)6-17-7-12(16)15-8-4-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyBOIAUQDXBFERRS-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
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-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
3-[(4-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 5215887
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
(2E)-N-(1,1-dioxothiolan-3-yl)-3-(2-chlorophenyl)prop-2-enamide
CID 5334713
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-isopropylacetamide
CID 838666
2-[(2,6-dichlorobenzyl)thio]-N-methylacetamide
CID 894324
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 2217851
2-[(2,6-dichlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 2467184

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide (CID 2227649) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide is O=C(CSCc1c(F)cccc1Cl)NC1CC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide?
The InChIKey is BOIAUQDXBFERRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNOS/c13-10-2-1-3-11(14)9(10)6-17-7-12(16)15-8-4-5-8/h1-3,8H,4-7H2,(H,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide has a molecular weight of 273.76 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 2227649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).