(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate

C6H14NO2S+ — CID 7098638

💊View drug profile → methiosulfonium chloride
IUPAC(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate
SMILESC[S+](C)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1
InChIKeyYDBYJHTYSHBBAU-YFKPBYRVSA-O
MW164.25 g/mol
LogP-2.39
Rot. Bonds4

About (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate

(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate (PubChem CID 7098638) has the molecular formula C6H14NO2S+ and a molecular weight of 164.25 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate
PubChem CID7098638
Molecular FormulaC6H14NO2S+
Molecular Weight164.25 g/mol
Exact Mass164.07
IUPAC Name(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate
SMILESC[S+](C)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1
InChIKeyYDBYJHTYSHBBAU-YFKPBYRVSA-O
XLogP-2.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

L-Methionine
CID 6137
L-Ethionine
CID 25674
(+-)-Methionine
CID 876
D-Methionine
CID 84815
L-Cystathionine
CID 439258
Vitamin U
CID 16217806
Methionine Sulfoxide
CID 158980
Methionine sulfoxide, DL-
CID 847
Cystathionine
CID 834
(-)-S-Methyl-L-cysteine
CID 24417
(2S)-2-ammonio-4-(methylsulfanyl)butanoate
CID 6992087
D-Ethionine
CID 92124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate (CID 7098638) is (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate is C[S+](C)CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate?
The InChIKey is YDBYJHTYSHBBAU-YFKPBYRVSA-O. The full InChI is InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate?
(2S)-2-azaniumyl-4-dimethylsulfoniobutanoate has a molecular weight of 164.25 g/mol, XLogP of -2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate is sourced from PubChem (CID 7098638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).