2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile

C15H13FN2S — CID 79148168

IUPAC2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
SMILESCc1cc(SCc2ccc(F)cc2C#N)ccc1N
InChIInChI=1S/C15H13FN2S/c1-10-6-14(4-5-15(10)18)19-9-11-2-3-13(16)7-12(11)8-17/h2-7H,9,18H2,1H3
InChIKeyYOQYCRUBGMTQEL-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.88
Rot. Bonds3

About 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile

2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile (PubChem CID 79148168) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
PubChem CID79148168
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
SMILESCc1cc(SCc2ccc(F)cc2C#N)ccc1N
InChIInChI=1S/C15H13FN2S/c1-10-6-14(4-5-15(10)18)19-9-11-2-3-13(16)7-12(11)8-17/h2-7H,9,18H2,1H3
InChIKeyYOQYCRUBGMTQEL-UHFFFAOYSA-N
XLogP3.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile (CID 79148168) is 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile is Cc1cc(SCc2ccc(F)cc2C#N)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile?
The InChIKey is YOQYCRUBGMTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-10-6-14(4-5-15(10)18)19-9-11-2-3-13(16)7-12(11)8-17/h2-7H,9,18H2,1H3.
What are the key properties of 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile?
2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 79148168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).