3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile

C10H8F3NOS — CID 162546925

IUPAC3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CCC(S)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)15-8-3-1-2-7(6-8)9(16)4-5-14/h1-3,6,9,16H,4H2
InChIKeyFIONGERBBOJDIX-UHFFFAOYSA-N
MW247.24 g/mol
LogP3.47
Rot. Bonds3

About 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile

3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 162546925) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID162546925
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CCC(S)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)15-8-3-1-2-7(6-8)9(16)4-5-14/h1-3,6,9,16H,4H2
InChIKeyFIONGERBBOJDIX-UHFFFAOYSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 175213315
2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104701
2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105396
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide
CID 155786690
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105039
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile (CID 162546925) is 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile is N#CCC(S)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is FIONGERBBOJDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)15-8-3-1-2-7(6-8)9(16)4-5-14/h1-3,6,9,16H,4H2.
What are the key properties of 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile?
3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 247.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 162546925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).