[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium

C5H12NO2S+ — CID 5460891

IUPAC[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium
SMILESCSCC[C@H]([NH3+])C(=O)O
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1
InChIKeyFFEARJCKVFRZRR-BYPYZUCNSA-O
MW150.22 g/mol
LogP-0.57
Rot. Bonds4

About [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium

[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium (PubChem CID 5460891) has the molecular formula C5H12NO2S+ and a molecular weight of 150.22 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium
PubChem CID5460891
Molecular FormulaC5H12NO2S+
Molecular Weight150.22 g/mol
Exact Mass150.06
IUPAC Name[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium
SMILESCSCC[C@H]([NH3+])C(=O)O
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1
InChIKeyFFEARJCKVFRZRR-BYPYZUCNSA-O
XLogP-0.57
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium?
The IUPAC name of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium (CID 5460891) is [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium is CSCC[C@H]([NH3+])C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium?
The InChIKey is FFEARJCKVFRZRR-BYPYZUCNSA-O. The full InChI is InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium?
[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium has a molecular weight of 150.22 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium is sourced from PubChem (CID 5460891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).