2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide

C13H12ClFN2OS — CID 94797656

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
SMILESN#C[C@@]1(NC(=O)Cc2c(F)cccc2Cl)CCSC1
InChIInChI=1S/C13H12ClFN2OS/c14-10-2-1-3-11(15)9(10)6-12(18)17-13(7-16)4-5-19-8-13/h1-3H,4-6,8H2,(H,17,18)/t13-/m0/s1
InChIKeyYWOMALUJHDNDDG-ZDUSSCGKSA-N
MW298.77 g/mol
LogP2.54
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide (PubChem CID 94797656) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
PubChem CID94797656
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
SMILESN#C[C@@]1(NC(=O)Cc2c(F)cccc2Cl)CCSC1
InChIInChI=1S/C13H12ClFN2OS/c14-10-2-1-3-11(15)9(10)6-12(18)17-13(7-16)4-5-19-8-13/h1-3H,4-6,8H2,(H,17,18)/t13-/m0/s1
InChIKeyYWOMALUJHDNDDG-ZDUSSCGKSA-N
XLogP2.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484750
N-(4-cyano-1-methylpiperidin-4-yl)-2-(2,6-dichlorophenyl)acetamide
CID 23500829
N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
CID 94817918
N-[1-(aminomethyl)cyclopentyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 63887000
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95906114
N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 71984945
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
2-chloro-4-(2-chlorophenyl)-N-[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]benzamide
CID 90780811
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240
1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311909

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide (CID 94797656) is 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide is N#C[C@@]1(NC(=O)Cc2c(F)cccc2Cl)CCSC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide?
The InChIKey is YWOMALUJHDNDDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c14-10-2-1-3-11(15)9(10)6-12(18)17-13(7-16)4-5-19-8-13/h1-3H,4-6,8H2,(H,17,18)/t13-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide has a molecular weight of 298.77 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide is sourced from PubChem (CID 94797656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).