5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

C14H10ClFN2S — CID 107881834

IUPAC5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CSc2cc(N)ccc2Cl)ccc1F
InChIInChI=1S/C14H10ClFN2S/c15-12-3-2-11(18)6-14(12)19-8-9-1-4-13(16)10(5-9)7-17/h1-6H,8,18H2
InChIKeyYZIKJSDKYDVZCG-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.23
Rot. Bonds3

About 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107881834) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107881834
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CSc2cc(N)ccc2Cl)ccc1F
InChIInChI=1S/C14H10ClFN2S/c15-12-3-2-11(18)6-14(12)19-8-9-1-4-13(16)10(5-9)7-17/h1-6H,8,18H2
InChIKeyYZIKJSDKYDVZCG-UHFFFAOYSA-N
XLogP4.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 79133447
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014497
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345252

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (CID 107881834) is 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CSc2cc(N)ccc2Cl)ccc1F.
What is the InChIKey of 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is YZIKJSDKYDVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-12-3-2-11(18)6-14(12)19-8-9-1-4-13(16)10(5-9)7-17/h1-6H,8,18H2.
What are the key properties of 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 292.77 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107881834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).