(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide

C6H16INO2S2 — CID 122236767

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
SMILESCS.CSCC[C@H](N)C(=O)O.I
InChIInChI=1S/C5H11NO2S.CH4S.HI/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1
InChIKeySLCAYUNSFRLPFS-FHNDMYTFSA-N
MW325.24 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide

(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide (PubChem CID 122236767) has the molecular formula C6H16INO2S2 and a molecular weight of 325.24 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
PubChem CID122236767
Molecular FormulaC6H16INO2S2
Molecular Weight325.24 g/mol
Exact Mass324.97
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
SMILESCS.CSCC[C@H](N)C(=O)O.I
InChIInChI=1S/C5H11NO2S.CH4S.HI/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1
InChIKeySLCAYUNSFRLPFS-FHNDMYTFSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide (CID 122236767) is (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide is CS.CSCC[C@H](N)C(=O)O.I.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide?
The InChIKey is SLCAYUNSFRLPFS-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2S.CH4S.HI/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide?
(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide has a molecular weight of 325.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide is sourced from PubChem (CID 122236767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).