2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide

C14H19ClFNOS — CID 134017055

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNOS/c1-9(2)10(3)17-14(18)8-19-7-11-4-5-12(16)6-13(11)15/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)
InChIKeyMKPPENJRYLENPK-UHFFFAOYSA-N
MW303.83 g/mol
LogP3.87
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 134017055) has the molecular formula C14H19ClFNOS and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID134017055
Molecular FormulaC14H19ClFNOS
Molecular Weight303.83 g/mol
Exact Mass303.09
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNOS/c1-9(2)10(3)17-14(18)8-19-7-11-4-5-12(16)6-13(11)15/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)
InChIKeyMKPPENJRYLENPK-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28956969
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168885
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94828776
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
CID 112815536

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide (CID 134017055) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)CSCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is MKPPENJRYLENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNOS/c1-9(2)10(3)17-14(18)8-19-7-11-4-5-12(16)6-13(11)15/h4-6,9-10H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 303.83 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 134017055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).