[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium

C6H12NO4S+ — CID 23239200

IUPAC[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
SMILESCSC(C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4?/m0/s1
InChIKeyLBNSWLUTRJJRJP-WUCPZUCCSA-O
MW194.23 g/mol
LogP-1.11
Rot. Bonds5

About [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium

[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium (PubChem CID 23239200) has the molecular formula C6H12NO4S+ and a molecular weight of 194.23 g/mol. Its IUPAC name is [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium.

Molecular Properties

Compound Name[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
PubChem CID23239200
Molecular FormulaC6H12NO4S+
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
SMILESCSC(C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4?/m0/s1
InChIKeyLBNSWLUTRJJRJP-WUCPZUCCSA-O
XLogP-1.11
TPSA102.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium?
The IUPAC name of [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium (CID 23239200) is [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium.
What is the SMILES notation for [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium?
The canonical SMILES for [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium is CSC(C[C@H]([NH3+])C(=O)O)C(=O)O.
What is the InChIKey of [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium?
The InChIKey is LBNSWLUTRJJRJP-WUCPZUCCSA-O. The full InChI is InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4?/m0/s1.
What are the key properties of [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium?
[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium has a molecular weight of 194.23 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium is sourced from PubChem (CID 23239200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).