2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate

C5H15NO3S2 — CID 174389151

IUPAC2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
SMILESCSCCC(N)C(=O)O.O.S
InChIInChI=1S/C5H11NO2S.H2O.H2S/c1-9-3-2-4(6)5(7)8;;/h4H,2-3,6H2,1H3,(H,7,8);2*1H2
InChIKeyALOZTWQPRNFMAW-UHFFFAOYSA-N
MW201.31 g/mol
LogP-0.56
Rot. Bonds4

About 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate

2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate (PubChem CID 174389151) has the molecular formula C5H15NO3S2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
PubChem CID174389151
Molecular FormulaC5H15NO3S2
Molecular Weight201.31 g/mol
Exact Mass201.05
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
SMILESCSCCC(N)C(=O)O.O.S
InChIInChI=1S/C5H11NO2S.H2O.H2S/c1-9-3-2-4(6)5(7)8;;/h4H,2-3,6H2,1H3,(H,7,8);2*1H2
InChIKeyALOZTWQPRNFMAW-UHFFFAOYSA-N
XLogP-0.56
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
CID 173070734
CID 173070734

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate (CID 174389151) is 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate is CSCCC(N)C(=O)O.O.S.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate?
The InChIKey is ALOZTWQPRNFMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.H2O.H2S/c1-9-3-2-4(6)5(7)8;;/h4H,2-3,6H2,1H3,(H,7,8);2*1H2.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate?
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate has a molecular weight of 201.31 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate is sourced from PubChem (CID 174389151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).