5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile

C11H12FNOS — CID 66128937

IUPAC5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CSCCCO
InChIInChI=1S/C11H12FNOS/c12-11-3-2-9(10(6-11)7-13)8-15-5-1-4-14/h2-3,6,14H,1,4-5,8H2
InChIKeyFTPCHFYWLZJCRO-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.31
Rot. Bonds5

About 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile

5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile (PubChem CID 66128937) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
PubChem CID66128937
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CSCCCO
InChIInChI=1S/C11H12FNOS/c12-11-3-2-9(10(6-11)7-13)8-15-5-1-4-14/h2-3,6,14H,1,4-5,8H2
InChIKeyFTPCHFYWLZJCRO-UHFFFAOYSA-N
XLogP2.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.31
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

2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
2-[(2-amino-4-fluorophenyl)methylsulfanyl]ethanol
CID 64770405
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
2-[(2,5-difluorophenyl)methylsulfanyl]ethanol
CID 61035614
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167
5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
CID 111120315
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
2-benzyl-5-fluorobenzonitrile
CID 166114436
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile (CID 66128937) is 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile is N#Cc1cc(F)ccc1CSCCCO.
What is the InChIKey of 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile?
The InChIKey is FTPCHFYWLZJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c12-11-3-2-9(10(6-11)7-13)8-15-5-1-4-14/h2-3,6,14H,1,4-5,8H2.
What are the key properties of 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile?
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 66128937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).