2-(4-cyano-4-methylpentyl)sulfonylacetic acid

C9H15NO4S — CID 65256013

IUPAC2-(4-cyano-4-methylpentyl)sulfonylacetic acid
SMILESCC(C)(C#N)CCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H15NO4S/c1-9(2,7-10)4-3-5-15(13,14)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHURBVRLMURVOIL-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.82
Rot. Bonds6

About 2-(4-cyano-4-methylpentyl)sulfonylacetic acid

2-(4-cyano-4-methylpentyl)sulfonylacetic acid (PubChem CID 65256013) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-cyano-4-methylpentyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-cyano-4-methylpentyl)sulfonylacetic acid
PubChem CID65256013
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-(4-cyano-4-methylpentyl)sulfonylacetic acid
SMILESCC(C)(C#N)CCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H15NO4S/c1-9(2,7-10)4-3-5-15(13,14)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHURBVRLMURVOIL-UHFFFAOYSA-N
XLogP0.82
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
2,2-dimethyl-5-(3-methylbutan-2-ylsulfonyl)pentanenitrile
CID 103721391
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
CID 65254962
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
CID 65253811

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-methylpentyl)sulfonylacetic acid?
The IUPAC name of 2-(4-cyano-4-methylpentyl)sulfonylacetic acid (CID 65256013) is 2-(4-cyano-4-methylpentyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-cyano-4-methylpentyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-cyano-4-methylpentyl)sulfonylacetic acid is CC(C)(C#N)CCCS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(4-cyano-4-methylpentyl)sulfonylacetic acid?
The InChIKey is HURBVRLMURVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-9(2,7-10)4-3-5-15(13,14)6-8(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-cyano-4-methylpentyl)sulfonylacetic acid?
2-(4-cyano-4-methylpentyl)sulfonylacetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-methylpentyl)sulfonylacetic acid is sourced from PubChem (CID 65256013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).