3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile

C13H10FN3OS — CID 61369050

IUPAC3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)c2ncccc2N)c1
InChIInChI=1S/C13H10FN3OS/c14-11-4-3-9(7-15)6-10(11)8-19(18)13-12(16)2-1-5-17-13/h1-6H,8,16H2
InChIKeyXHOOIFIREIPCHP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds3

About 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile

3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile (PubChem CID 61369050) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
PubChem CID61369050
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)c2ncccc2N)c1
InChIInChI=1S/C13H10FN3OS/c14-11-4-3-9(7-15)6-10(11)8-19(18)13-12(16)2-1-5-17-13/h1-6H,8,16H2
InChIKeyXHOOIFIREIPCHP-UHFFFAOYSA-N
XLogP1.98
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
CID 64690053
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
CID 64690863
2-[(3,4-dichlorophenyl)methylsulfinyl]pyridin-3-amine
CID 61368096
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
2-(2,2-difluoroethylsulfinyl)pyridin-3-amine
CID 61367922
2-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 61369062
2-[(4-iodophenyl)methylsulfinyl]pyridin-3-amine
CID 65476330
2-(1-benzothiophen-3-ylmethylsulfinyl)pyridin-3-amine
CID 63737087
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 115477488
3-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691744

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile (CID 61369050) is 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CS(=O)c2ncccc2N)c1.
What is the InChIKey of 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile?
The InChIKey is XHOOIFIREIPCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-11-4-3-9(7-15)6-10(11)8-19(18)13-12(16)2-1-5-17-13/h1-6H,8,16H2.
What are the key properties of 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile?
3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 61369050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).