5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile

C11H13FN2S — CID 107881810

IUPAC5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(CSCCCN)ccc1F
InChIInChI=1S/C11H13FN2S/c12-11-3-2-9(6-10(11)7-14)8-15-5-1-4-13/h2-3,6H,1,4-5,8,13H2
InChIKeyLBNHXZUYRJRFRW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.28
Rot. Bonds5

About 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile

5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 107881810) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID107881810
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(CSCCCN)ccc1F
InChIInChI=1S/C11H13FN2S/c12-11-3-2-9(6-10(11)7-14)8-15-5-1-4-13/h2-3,6H,1,4-5,8,13H2
InChIKeyLBNHXZUYRJRFRW-UHFFFAOYSA-N
XLogP2.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
5-[[3-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107887946
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
CID 107881654
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile (CID 107881810) is 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile is N#Cc1cc(CSCCCN)ccc1F.
What is the InChIKey of 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is LBNHXZUYRJRFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c12-11-3-2-9(6-10(11)7-14)8-15-5-1-4-13/h2-3,6H,1,4-5,8,13H2.
What are the key properties of 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile?
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile has a molecular weight of 224.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107881810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).