4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile

C12H12F3NOS — CID 63857734

IUPAC4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyHIBUJZHDXXJWMQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.71
Rot. Bonds5

About 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 63857734) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID63857734
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyHIBUJZHDXXJWMQ-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
CID 63857733
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 63857734) is 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile is COCCCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HIBUJZHDXXJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-17-5-2-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 275.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63857734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).