3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid

C11H19NO3S — CID 106713642

IUPAC3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
SMILESCC(C)(C#N)CCCCS(=O)CCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,9-12)6-3-4-7-16(15)8-5-10(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyACGWGPSNABOMIP-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.93
Rot. Bonds8

About 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid

3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid (PubChem CID 106713642) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
PubChem CID106713642
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
SMILESCC(C)(C#N)CCCCS(=O)CCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,9-12)6-3-4-7-16(15)8-5-10(13)14/h3-8H2,1-2H3,(H,13,14)
InChIKeyACGWGPSNABOMIP-UHFFFAOYSA-N
XLogP1.93
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
3-(6,6-dimethylheptylsulfinyl)propanoic acid
CID 54117149
6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714902
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
(E)-2,2-dimethyloct-6-enenitrile
CID 90220674

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid?
The IUPAC name of 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid (CID 106713642) is 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid?
The canonical SMILES for 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid is CC(C)(C#N)CCCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid?
The InChIKey is ACGWGPSNABOMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,9-12)6-3-4-7-16(15)8-5-10(13)14/h3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid?
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid is sourced from PubChem (CID 106713642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).