2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid

C9H15NO3S — CID 65252348

IUPAC2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H15NO3S/c1-7(8(11)12)14(13)5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12)
InChIKeyCDKJDBPRGPOBIB-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.15
Rot. Bonds5

About 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid

2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid (PubChem CID 65252348) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
PubChem CID65252348
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CCC(C)(C)C#N
InChIInChI=1S/C9H15NO3S/c1-7(8(11)12)14(13)5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12)
InChIKeyCDKJDBPRGPOBIB-UHFFFAOYSA-N
XLogP1.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid?
The IUPAC name of 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid (CID 65252348) is 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid?
The canonical SMILES for 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid is CC(C(=O)O)S(=O)CCC(C)(C)C#N.
What is the InChIKey of 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid?
The InChIKey is CDKJDBPRGPOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(8(11)12)14(13)5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid?
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid has a molecular weight of 217.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid is sourced from PubChem (CID 65252348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).