4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile

C15H18F3NOS — CID 115468396

IUPAC4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)C(CS)COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-14(2,3)11(9-21)8-20-13-5-4-10(7-19)6-12(13)15(16,17)18/h4-6,11,21H,8-9H2,1-3H3
InChIKeyHVCPWIULBNICSF-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.55
Rot. Bonds4

About 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile

4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115468396) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115468396
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)C(CS)COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H18F3NOS/c1-14(2,3)11(9-21)8-20-13-5-4-10(7-19)6-12(13)15(16,17)18/h4-6,11,21H,8-9H2,1-3H3
InChIKeyHVCPWIULBNICSF-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.55
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

4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
CID 163698209
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile (CID 115468396) is 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile is CC(C)(C)C(CS)COc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HVCPWIULBNICSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-14(2,3)11(9-21)8-20-13-5-4-10(7-19)6-12(13)15(16,17)18/h4-6,11,21H,8-9H2,1-3H3.
What are the key properties of 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile?
4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 317.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).