(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate

C6H13NO2S — CID 25202331

IUPAC(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate
SMILESCSCC[C@](C)([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyZYVMPHJZWXIFDQ-LURJTMIESA-N
MW163.24 g/mol
LogP-1.51
Rot. Bonds4

About (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate

(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate (PubChem CID 25202331) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate
PubChem CID25202331
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate
SMILESCSCC[C@](C)([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyZYVMPHJZWXIFDQ-LURJTMIESA-N
XLogP-1.51
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate (CID 25202331) is (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate is CSCC[C@](C)([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate?
The InChIKey is ZYVMPHJZWXIFDQ-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate?
(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate has a molecular weight of 163.24 g/mol, XLogP of -1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 25202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).