S-(cyanomethyl) 2-fluorobenzenecarbothioate

C9H6FNOS — CID 146534654

IUPACS-(cyanomethyl) 2-fluorobenzenecarbothioate
SMILESN#CCSC(=O)c1ccccc1F
InChIInChI=1S/C9H6FNOS/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4H,6H2
InChIKeyMCABVAFIVUKINT-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.22
Rot. Bonds2

About S-(cyanomethyl) 2-fluorobenzenecarbothioate

S-(cyanomethyl) 2-fluorobenzenecarbothioate (PubChem CID 146534654) has the molecular formula C9H6FNOS and a molecular weight of 195.22 g/mol. Its IUPAC name is S-(cyanomethyl) 2-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(cyanomethyl) 2-fluorobenzenecarbothioate
PubChem CID146534654
Molecular FormulaC9H6FNOS
Molecular Weight195.22 g/mol
Exact Mass195.02
IUPAC NameS-(cyanomethyl) 2-fluorobenzenecarbothioate
SMILESN#CCSC(=O)c1ccccc1F
InChIInChI=1S/C9H6FNOS/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4H,6H2
InChIKeyMCABVAFIVUKINT-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
CID 2774431
methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate
CID 177406232
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-fluorobenzamide
CID 108922857
5-(2-fluorobenzoyl)-2,3-dihydroxybenzonitrile
CID 3079411
2-fluorobenzoyl chloride
CID 9808
bromo 2-fluorobenzoate
CID 68843510

Frequently Asked Questions

What is the IUPAC name of S-(cyanomethyl) 2-fluorobenzenecarbothioate?
The IUPAC name of S-(cyanomethyl) 2-fluorobenzenecarbothioate (CID 146534654) is S-(cyanomethyl) 2-fluorobenzenecarbothioate.
What is the SMILES notation for S-(cyanomethyl) 2-fluorobenzenecarbothioate?
The canonical SMILES for S-(cyanomethyl) 2-fluorobenzenecarbothioate is N#CCSC(=O)c1ccccc1F.
What is the InChIKey of S-(cyanomethyl) 2-fluorobenzenecarbothioate?
The InChIKey is MCABVAFIVUKINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNOS/c10-8-4-2-1-3-7(8)9(12)13-6-5-11/h1-4H,6H2.
What are the key properties of S-(cyanomethyl) 2-fluorobenzenecarbothioate?
S-(cyanomethyl) 2-fluorobenzenecarbothioate has a molecular weight of 195.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyanomethyl) 2-fluorobenzenecarbothioate is sourced from PubChem (CID 146534654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).