4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile

C12H14FNOS — CID 66103327

IUPAC4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(CO)CSCc1cc(C#N)ccc1F
InChIInChI=1S/C12H14FNOS/c1-9(6-15)7-16-8-11-4-10(5-14)2-3-12(11)13/h2-4,9,15H,6-8H2,1H3
InChIKeyKKYFAKPBOOXMHD-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.56
Rot. Bonds5

About 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile

4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile (PubChem CID 66103327) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
PubChem CID66103327
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(CO)CSCc1cc(C#N)ccc1F
InChIInChI=1S/C12H14FNOS/c1-9(6-15)7-16-8-11-4-10(5-14)2-3-12(11)13/h2-4,9,15H,6-8H2,1H3
InChIKeyKKYFAKPBOOXMHD-UHFFFAOYSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
3-(2-aminobutylsulfanylmethyl)-4-fluorobenzonitrile
CID 66228466
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
2-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354001
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855
4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103052232
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105298

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile (CID 66103327) is 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile is CC(CO)CSCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile?
The InChIKey is KKYFAKPBOOXMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-9(6-15)7-16-8-11-4-10(5-14)2-3-12(11)13/h2-4,9,15H,6-8H2,1H3.
What are the key properties of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile?
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile has a molecular weight of 239.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 66103327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).