5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile

C13H15F2NOS — CID 65262989

IUPAC5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NOS/c1-13(2,9-16)6-3-7-18(17)12-5-4-10(14)8-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGQUSLNPMWCPWOC-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.40
Rot. Bonds5

About 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile

5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile (PubChem CID 65262989) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
PubChem CID65262989
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NOS/c1-13(2,9-16)6-3-7-18(17)12-5-4-10(14)8-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGQUSLNPMWCPWOC-UHFFFAOYSA-N
XLogP3.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-(2-methylphenyl)sulfinylpentanenitrile
CID 65263243
5-[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]-2,2-dimethylpentanenitrile
CID 96807947
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
CID 106714904
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891
6-(2,4-difluorophenyl)sulfinylhexan-3-one
CID 106808610
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
2,2-dimethyl-5-thiophen-2-ylsulfinylpentanenitrile
CID 65262840
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
2,2-dimethyl-5-naphthalen-2-ylsulfinylpentanenitrile
CID 65263190
1-(2,4-difluorophenyl)sulfinylpropan-2-one
CID 64641314
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile (CID 65262989) is 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCS(=O)c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile?
The InChIKey is GQUSLNPMWCPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c1-13(2,9-16)6-3-7-18(17)12-5-4-10(14)8-11(12)15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile?
5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile has a molecular weight of 271.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65262989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).