3-amino-2-cyclohexylsulfinylpropanoic acid

C9H17NO3S — CID 64686700

IUPAC3-amino-2-cyclohexylsulfinylpropanoic acid
SMILESNCC(C(=O)O)S(=O)C1CCCCC1
InChIInChI=1S/C9H17NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
InChIKeyVOOHKCHLMCMETR-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.48
Rot. Bonds4

About 3-amino-2-cyclohexylsulfinylpropanoic acid

3-amino-2-cyclohexylsulfinylpropanoic acid (PubChem CID 64686700) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-amino-2-cyclohexylsulfinylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-cyclohexylsulfinylpropanoic acid
PubChem CID64686700
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-amino-2-cyclohexylsulfinylpropanoic acid
SMILESNCC(C(=O)O)S(=O)C1CCCCC1
InChIInChI=1S/C9H17NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
InChIKeyVOOHKCHLMCMETR-UHFFFAOYSA-N
XLogP0.48
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-cyclohexylsulfinylpropanoic acid?
The IUPAC name of 3-amino-2-cyclohexylsulfinylpropanoic acid (CID 64686700) is 3-amino-2-cyclohexylsulfinylpropanoic acid.
What is the SMILES notation for 3-amino-2-cyclohexylsulfinylpropanoic acid?
The canonical SMILES for 3-amino-2-cyclohexylsulfinylpropanoic acid is NCC(C(=O)O)S(=O)C1CCCCC1.
What is the InChIKey of 3-amino-2-cyclohexylsulfinylpropanoic acid?
The InChIKey is VOOHKCHLMCMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12).
What are the key properties of 3-amino-2-cyclohexylsulfinylpropanoic acid?
3-amino-2-cyclohexylsulfinylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyclohexylsulfinylpropanoic acid is sourced from PubChem (CID 64686700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).