(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid

C9H18O2S2 — CID 122630060

IUPAC(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
SMILESCCCSSC(C)(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H18O2S2/c1-5-6-12-13-9(3,4)7(2)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyQQEJNYWEPZSZIR-ZETCQYMHSA-N
MW222.37 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid

(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid (PubChem CID 122630060) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
PubChem CID122630060
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
SMILESCCCSSC(C)(C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H18O2S2/c1-5-6-12-13-9(3,4)7(2)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyQQEJNYWEPZSZIR-ZETCQYMHSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[(2S)-2-carboxypropyl]disulfanyl]-2,3-dimethylbutanoic acid
CID 159328914
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229
3-ethylsulfanyl-2-(2-ethylsulfanylpropan-2-yl)-3-methylbutanoic acid
CID 19706190
3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
CID 89118270
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid?
The IUPAC name of (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid (CID 122630060) is (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid?
The canonical SMILES for (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid is CCCSSC(C)(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid?
The InChIKey is QQEJNYWEPZSZIR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-5-6-12-13-9(3,4)7(2)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid?
(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid has a molecular weight of 222.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid is sourced from PubChem (CID 122630060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).