3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid

C10H17NO3S — CID 65254714

IUPAC3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
SMILESCC(C)(C#N)CCCS(=O)CCC(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,8-11)5-3-6-15(14)7-4-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyBQOXDZYKCIELDT-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.54
Rot. Bonds7

About 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid

3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid (PubChem CID 65254714) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
PubChem CID65254714
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
SMILESCC(C)(C#N)CCCS(=O)CCC(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,8-11)5-3-6-15(14)7-4-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyBQOXDZYKCIELDT-UHFFFAOYSA-N
XLogP1.54
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid?
The IUPAC name of 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid (CID 65254714) is 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid?
The canonical SMILES for 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid is CC(C)(C#N)CCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid?
The InChIKey is BQOXDZYKCIELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,8-11)5-3-6-15(14)7-4-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid?
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid is sourced from PubChem (CID 65254714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).